3-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid

C15H11ClN2O3S — CID 802819

IUPAC3-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C15H11ClN2O3S/c16-11-6-4-9(5-7-11)13(19)18-15(22)17-12-3-1-2-10(8-12)14(20)21/h1-8H,(H,20,21)(H2,17,18,19,22)
InChIKeyCZSMCBWKEOAYML-UHFFFAOYSA-N
MW334.78 g/mol
LogP3.16
Rot. Bonds3

About 3-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid

3-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 802819) has the molecular formula C15H11ClN2O3S and a molecular weight of 334.78 g/mol. Its IUPAC name is 3-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid
PubChem CID802819
Molecular FormulaC15H11ClN2O3S
Molecular Weight334.78 g/mol
Exact Mass334.02
IUPAC Name3-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C15H11ClN2O3S/c16-11-6-4-9(5-7-11)13(19)18-15(22)17-12-3-1-2-10(8-12)14(20)21/h1-8H,(H,20,21)(H2,17,18,19,22)
InChIKeyCZSMCBWKEOAYML-UHFFFAOYSA-N
XLogP3.16
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 3-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid (CID 802819) is 3-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid is O=C(O)c1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is CZSMCBWKEOAYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O3S/c16-11-6-4-9(5-7-11)13(19)18-15(22)17-12-3-1-2-10(8-12)14(20)21/h1-8H,(H,20,21)(H2,17,18,19,22).
What are the key properties of 3-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid?
3-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 334.78 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 802819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).