N-(2-carbamothioyl-5-chlorophenyl)-3-methylimidazole-4-carboxamide

C12H11ClN4OS — CID 103511023

IUPACN-(2-carbamothioyl-5-chlorophenyl)-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)Nc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C12H11ClN4OS/c1-17-6-15-5-10(17)12(18)16-9-4-7(13)2-3-8(9)11(14)19/h2-6H,1H3,(H2,14,19)(H,16,18)
InChIKeyWYLYHKWNCDGTFH-UHFFFAOYSA-N
MW294.77 g/mol
LogP1.96
Rot. Bonds3

About N-(2-carbamothioyl-5-chlorophenyl)-3-methylimidazole-4-carboxamide

N-(2-carbamothioyl-5-chlorophenyl)-3-methylimidazole-4-carboxamide (PubChem CID 103511023) has the molecular formula C12H11ClN4OS and a molecular weight of 294.77 g/mol. Its IUPAC name is N-(2-carbamothioyl-5-chlorophenyl)-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-carbamothioyl-5-chlorophenyl)-3-methylimidazole-4-carboxamide
PubChem CID103511023
Molecular FormulaC12H11ClN4OS
Molecular Weight294.77 g/mol
Exact Mass294.03
IUPAC NameN-(2-carbamothioyl-5-chlorophenyl)-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)Nc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C12H11ClN4OS/c1-17-6-15-5-10(17)12(18)16-9-4-7(13)2-3-8(9)11(14)19/h2-6H,1H3,(H2,14,19)(H,16,18)
InChIKeyWYLYHKWNCDGTFH-UHFFFAOYSA-N
XLogP1.96
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.77
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylimidazole-4-carboxamide
CID 103511804
N-(3,5-dichloro-2-hydroxyphenyl)-3-methylimidazole-4-carboxamide
CID 107675810
N-(2-carbamothioyl-5-chlorophenyl)pyridazine-4-carboxamide
CID 104670500
4,5-difluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoic acid
CID 103510522
N-(6-chloropyridazin-3-yl)-3-methylimidazole-4-carboxamide
CID 103512448
N-(2-carbamothioyl-5-chlorophenyl)-2-methylfuran-3-carboxamide
CID 64915208
(2,4-dichlorophenyl)-(3-methylimidazol-4-yl)methanone
CID 71711489
N-(2-carbamothioyl-5-chlorophenyl)-4-ethylbenzamide
CID 64916815
N-(2-carbamothioyl-5-chlorophenyl)-3-methylfuran-2-carboxamide
CID 64917019
methyl 2-[[4-fluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoyl]amino]propanoate
CID 166225265
N-(2-carbamothioyl-5-chlorophenyl)-5-chlorofuran-2-carboxamide
CID 106684980
2-bromo-N-(2-carbamothioyl-5-chlorophenyl)-5-methylbenzamide
CID 81110952

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioyl-5-chlorophenyl)-3-methylimidazole-4-carboxamide?
The IUPAC name of N-(2-carbamothioyl-5-chlorophenyl)-3-methylimidazole-4-carboxamide (CID 103511023) is N-(2-carbamothioyl-5-chlorophenyl)-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-(2-carbamothioyl-5-chlorophenyl)-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-(2-carbamothioyl-5-chlorophenyl)-3-methylimidazole-4-carboxamide is Cn1cncc1C(=O)Nc1cc(Cl)ccc1C(N)=S.
What is the InChIKey of N-(2-carbamothioyl-5-chlorophenyl)-3-methylimidazole-4-carboxamide?
The InChIKey is WYLYHKWNCDGTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4OS/c1-17-6-15-5-10(17)12(18)16-9-4-7(13)2-3-8(9)11(14)19/h2-6H,1H3,(H2,14,19)(H,16,18).
What are the key properties of N-(2-carbamothioyl-5-chlorophenyl)-3-methylimidazole-4-carboxamide?
N-(2-carbamothioyl-5-chlorophenyl)-3-methylimidazole-4-carboxamide has a molecular weight of 294.77 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamothioyl-5-chlorophenyl)-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 103511023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).