1-[(2-chlorobenzoyl)amino]-3-(5-methoxy-2-methylphenyl)thiourea

C16H16ClN3O2S — CID 139033809

IUPAC1-[(2-chlorobenzoyl)amino]-3-(5-methoxy-2-methylphenyl)thiourea
SMILESCOc1ccc(C)c(NC(=S)NNC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C16H16ClN3O2S/c1-10-7-8-11(22-2)9-14(10)18-16(23)20-19-15(21)12-5-3-4-6-13(12)17/h3-9H,1-2H3,(H,19,21)(H2,18,20,23)
InChIKeyUMVAOKMSCJAKCG-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.29
Rot. Bonds3

About 1-[(2-chlorobenzoyl)amino]-3-(5-methoxy-2-methylphenyl)thiourea

1-[(2-chlorobenzoyl)amino]-3-(5-methoxy-2-methylphenyl)thiourea (PubChem CID 139033809) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is 1-[(2-chlorobenzoyl)amino]-3-(5-methoxy-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2-chlorobenzoyl)amino]-3-(5-methoxy-2-methylphenyl)thiourea
PubChem CID139033809
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC Name1-[(2-chlorobenzoyl)amino]-3-(5-methoxy-2-methylphenyl)thiourea
SMILESCOc1ccc(C)c(NC(=S)NNC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C16H16ClN3O2S/c1-10-7-8-11(22-2)9-14(10)18-16(23)20-19-15(21)12-5-3-4-6-13(12)17/h3-9H,1-2H3,(H,19,21)(H2,18,20,23)
InChIKeyUMVAOKMSCJAKCG-UHFFFAOYSA-N
XLogP3.29
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-methoxyphenyl)thiourea
CID 2796729
1-[(2-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 4873618
1-(2,5-dimethylphenyl)-3-[(4-methoxybenzoyl)amino]thiourea
CID 8001075
2-chloro-N'-(4-methoxybenzoyl)benzohydrazide
CID 2170875
1-[(2-chlorobenzoyl)amino]-3-phenylthiourea
CID 720612
2-chloro-N-(2,4-dimethoxyphenyl)benzamide
CID 722324
1-(2-chlorophenyl)-3-[(2,4-dichlorobenzoyl)amino]thiourea
CID 13329340
2-chloro-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide
CID 3512132
1-(2,3-dimethylphenyl)-3-[(2-methoxybenzoyl)amino]thiourea
CID 7923403
N'-(2-chlorobenzoyl)-5-methoxy-2-methyl-1-benzofuran-3-carbohydrazide
CID 55787551
N-[(2,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide
CID 883609
2-chloro-N'-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]benzohydrazide
CID 35929315

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorobenzoyl)amino]-3-(5-methoxy-2-methylphenyl)thiourea?
The IUPAC name of 1-[(2-chlorobenzoyl)amino]-3-(5-methoxy-2-methylphenyl)thiourea (CID 139033809) is 1-[(2-chlorobenzoyl)amino]-3-(5-methoxy-2-methylphenyl)thiourea.
What is the SMILES notation for 1-[(2-chlorobenzoyl)amino]-3-(5-methoxy-2-methylphenyl)thiourea?
The canonical SMILES for 1-[(2-chlorobenzoyl)amino]-3-(5-methoxy-2-methylphenyl)thiourea is COc1ccc(C)c(NC(=S)NNC(=O)c2ccccc2Cl)c1.
What is the InChIKey of 1-[(2-chlorobenzoyl)amino]-3-(5-methoxy-2-methylphenyl)thiourea?
The InChIKey is UMVAOKMSCJAKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c1-10-7-8-11(22-2)9-14(10)18-16(23)20-19-15(21)12-5-3-4-6-13(12)17/h3-9H,1-2H3,(H,19,21)(H2,18,20,23).
What are the key properties of 1-[(2-chlorobenzoyl)amino]-3-(5-methoxy-2-methylphenyl)thiourea?
1-[(2-chlorobenzoyl)amino]-3-(5-methoxy-2-methylphenyl)thiourea has a molecular weight of 349.84 g/mol, XLogP of 3.29, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorobenzoyl)amino]-3-(5-methoxy-2-methylphenyl)thiourea is sourced from PubChem (CID 139033809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).