1-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea

C16H16ClN3OS — CID 4873617

IUPAC1-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)NNC(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C16H16ClN3OS/c1-10-4-3-5-14(11(10)2)18-16(22)20-19-15(21)12-6-8-13(17)9-7-12/h3-9H,1-2H3,(H,19,21)(H2,18,20,22)
InChIKeyKMATZHMOYKMMGW-UHFFFAOYSA-N
MW333.84 g/mol
LogP3.59
Rot. Bonds2

About 1-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea

1-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea (PubChem CID 4873617) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 1-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
PubChem CID4873617
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name1-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)NNC(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C16H16ClN3OS/c1-10-4-3-5-14(11(10)2)18-16(22)20-19-15(21)12-6-8-13(17)9-7-12/h3-9H,1-2H3,(H,19,21)(H2,18,20,22)
InChIKeyKMATZHMOYKMMGW-UHFFFAOYSA-N
XLogP3.59
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 4873618
N-[4-[[(2,3-dimethylphenyl)carbamothioylamino]carbamoyl]phenyl]pyridine-3-carboxamide
CID 10598173
1-[(2-bromobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 1494438
1-[1-(4-chlorophenyl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 3274900
methyl 4-[(2,3-dimethylphenyl)carbamothioylcarbamoyl]benzoate
CID 17178529
2,4-dichloro-N-[2-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
CID 35780060
1-(2,3-dimethylphenyl)-3-[(2-methoxybenzoyl)amino]thiourea
CID 7923403
4-chloro-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760801
1-(4-chlorophenyl)-3-(2,3-dimethylanilino)but-2-en-1-one
CID 798918
tert-butyl N-[(2,3-dimethylphenyl)carbamothioylamino]carbamate
CID 8017305
4-[2-(4-chlorobenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 3511916
4-chloro-N-[(2S)-1-(2,3-dimethylanilino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 8714295

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of 1-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea (CID 4873617) is 1-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea is Cc1cccc(NC(=S)NNC(=O)c2ccc(Cl)cc2)c1C.
What is the InChIKey of 1-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is KMATZHMOYKMMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c1-10-4-3-5-14(11(10)2)18-16(22)20-19-15(21)12-6-8-13(17)9-7-12/h3-9H,1-2H3,(H,19,21)(H2,18,20,22).
What are the key properties of 1-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea?
1-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea has a molecular weight of 333.84 g/mol, XLogP of 3.59, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 4873617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).