AG00BXSD

41835-24-9 | 1-Benzoyl-2-thiobiuret

AG00BXSD

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CAS Number	41835-24-9
Catalog Number	AG00BXSD(AGN-PC-0WC5JB)
Chemical Name	1-Benzoyl-2-thiobiuret
IUPAC Name	N-(carbamoylcarbamothioyl)benzamide
InChI	InChI=1S/C9H9N3O2S/c10-8(14)12-9(15)11-7(13)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14,15)
InChI Key	XZWNNLCHQSTQJP-UHFFFAOYSA-N
MDL Number	MFCD00025451
Molecular Formula	C9H9N3O2S
Molecular Weight	223.2517
NSC Number	142465
SMILES	S=C(NC(N)=O)NC(C1=CC=CC=C1)=O
Synonyms	1-Benzoyl-2-thiobiuret, 41835-24-9, N-(carbamoylcarbamothioyl)benzamide, Benzamide,N-[[(aminothioxomethyl)amino]carbonyl]-, amino-N-[(phenylcarbonylamino)thioxomethyl]amide, 1-benzoylthiobiuret, NSC142465, 1-(Benzoyl)thiobiuret, AC1MC3E1, 1-(benzoylcarbamothioyl)urea, CHEMBL220433, SCHEMBL8161522, CTK4I5286, ZINC396260, ZX-AT011453, 2995AE, MFCD00025451, SBB017804, AKOS015839023, N-(aminocarbonylcarbamothioyl)benzamide, MCULE-7922159552, NSC-142465, VZ21169, ACM41835249, 34277-78-6, N-[(carbamoylamino)methanethioyl]benzamide, ZB012675, TR-016477, FT-0639741, ST50410493, Y-9351, N-[(carbamoylamino)-sulfanylidenemethyl]benzamide, A825668, C-12534, I09-2426, C9H9N3O2S, CID2735472,

Complexity	275
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	223.042g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	223.25g/mol
Monoisotopic Mass	223.042g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	116A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H301
Packing Group	Ⅲ
Precautionary statements	P264-P270-P301+P310-P321-P330-P405-P501
Signal Words	danger
UN Code	UN 2811

Certificate of Analysis

Lot Number