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

C16H16ClN3OS — CID 4873618

IUPAC1-[(2-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)NNC(=O)c2ccccc2Cl)c1C
InChIInChI=1S/C16H16ClN3OS/c1-10-6-5-9-14(11(10)2)18-16(22)20-19-15(21)12-7-3-4-8-13(12)17/h3-9H,1-2H3,(H,19,21)(H2,18,20,22)
InChIKeyACOVMMUQNRYUQB-UHFFFAOYSA-N
MW333.84 g/mol
LogP3.59
Rot. Bonds2

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

1-[(2-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea (PubChem CID 4873618) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 1-[(2-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
PubChem CID4873618
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name1-[(2-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)NNC(=O)c2ccccc2Cl)c1C
InChIInChI=1S/C16H16ClN3OS/c1-10-6-5-9-14(11(10)2)18-16(22)20-19-15(21)12-7-3-4-8-13(12)17/h3-9H,1-2H3,(H,19,21)(H2,18,20,22)
InChIKeyACOVMMUQNRYUQB-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-bromobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 1494438
1-(2,3-dimethylphenyl)-3-[(2-methoxybenzoyl)amino]thiourea
CID 7923403
1-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 4873617
1-[(2-chlorobenzoyl)amino]-3-(2-methoxyphenyl)thiourea
CID 2796729
1-[(2-chlorobenzoyl)amino]-3-(5-methoxy-2-methylphenyl)thiourea
CID 139033809
2,4-dichloro-N-[2-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
CID 35780060
1-(2,3-dimethylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea
CID 7923424
1-[(2-chlorobenzoyl)amino]-3-phenylthiourea
CID 720612
1-(2-chlorophenyl)-3-[(2,4-dichlorobenzoyl)amino]thiourea
CID 13329340
tert-butyl N-[(2,3-dimethylphenyl)carbamothioylamino]carbamate
CID 8017305
1-[(2,4-dimethylbenzoyl)amino]-3-(2-methylphenyl)thiourea
CID 8616409
1-(2,3-dimethylphenyl)-3-[(2-phenoxyacetyl)amino]thiourea
CID 40632106

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of 1-[(2-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea (CID 4873618) is 1-[(2-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(2-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(2-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea is Cc1cccc(NC(=S)NNC(=O)c2ccccc2Cl)c1C.
What is the InChIKey of 1-[(2-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is ACOVMMUQNRYUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c1-10-6-5-9-14(11(10)2)18-16(22)20-19-15(21)12-7-3-4-8-13(12)17/h3-9H,1-2H3,(H,19,21)(H2,18,20,22).
What are the key properties of 1-[(2-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea?
1-[(2-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-[(2-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 4873618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).