1-[(3-chlorobenzoyl)amino]-3-(4-methoxyphenyl)thiourea

C15H14ClN3O2S — CID 53318079

IUPAC1-[(3-chlorobenzoyl)amino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C15H14ClN3O2S/c1-21-13-7-5-12(6-8-13)17-15(22)19-18-14(20)10-3-2-4-11(16)9-10/h2-9H,1H3,(H,18,20)(H2,17,19,22)
InChIKeyUHBZBKJCDFTIJH-UHFFFAOYSA-N
MW335.82 g/mol
LogP2.98
Rot. Bonds3

About 1-[(3-chlorobenzoyl)amino]-3-(4-methoxyphenyl)thiourea

1-[(3-chlorobenzoyl)amino]-3-(4-methoxyphenyl)thiourea (PubChem CID 53318079) has the molecular formula C15H14ClN3O2S and a molecular weight of 335.82 g/mol. Its IUPAC name is 1-[(3-chlorobenzoyl)amino]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(3-chlorobenzoyl)amino]-3-(4-methoxyphenyl)thiourea
PubChem CID53318079
Molecular FormulaC15H14ClN3O2S
Molecular Weight335.82 g/mol
Exact Mass335.05
IUPAC Name1-[(3-chlorobenzoyl)amino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C15H14ClN3O2S/c1-21-13-7-5-12(6-8-13)17-15(22)19-18-14(20)10-3-2-4-11(16)9-10/h2-9H,1H3,(H,18,20)(H2,17,19,22)
InChIKeyUHBZBKJCDFTIJH-UHFFFAOYSA-N
XLogP2.98
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorobenzoyl)amino]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[(3-chlorobenzoyl)amino]-3-(4-methoxyphenyl)thiourea (CID 53318079) is 1-[(3-chlorobenzoyl)amino]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(3-chlorobenzoyl)amino]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(3-chlorobenzoyl)amino]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NNC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 1-[(3-chlorobenzoyl)amino]-3-(4-methoxyphenyl)thiourea?
The InChIKey is UHBZBKJCDFTIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2S/c1-21-13-7-5-12(6-8-13)17-15(22)19-18-14(20)10-3-2-4-11(16)9-10/h2-9H,1H3,(H,18,20)(H2,17,19,22).
What are the key properties of 1-[(3-chlorobenzoyl)amino]-3-(4-methoxyphenyl)thiourea?
1-[(3-chlorobenzoyl)amino]-3-(4-methoxyphenyl)thiourea has a molecular weight of 335.82 g/mol, XLogP of 2.98, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorobenzoyl)amino]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 53318079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).