4-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylamino]benzoic acid

C15H12ClN3O2S — CID 53309646

IUPAC4-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)N/N=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H12ClN3O2S/c16-12-5-1-10(2-6-12)9-17-19-15(22)18-13-7-3-11(4-8-13)14(20)21/h1-9H,(H,20,21)(H2,18,19,22)/b17-9+
InChIKeyFUEQJWXMJSLDCM-RQZCQDPDSA-N
MW333.80 g/mol
LogP3.36
Rot. Bonds4

About 4-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylamino]benzoic acid

4-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylamino]benzoic acid (PubChem CID 53309646) has the molecular formula C15H12ClN3O2S and a molecular weight of 333.80 g/mol. Its IUPAC name is 4-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylamino]benzoic acid
PubChem CID53309646
Molecular FormulaC15H12ClN3O2S
Molecular Weight333.80 g/mol
Exact Mass333.03
IUPAC Name4-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)N/N=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H12ClN3O2S/c16-12-5-1-10(2-6-12)9-17-19-15(22)18-13-7-3-11(4-8-13)14(20)21/h1-9H,(H,20,21)(H2,18,19,22)/b17-9+
InChIKeyFUEQJWXMJSLDCM-RQZCQDPDSA-N
XLogP3.36
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 4-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylamino]benzoic acid?
The IUPAC name of 4-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylamino]benzoic acid (CID 53309646) is 4-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylamino]benzoic acid?
The canonical SMILES for 4-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylamino]benzoic acid is O=C(O)c1ccc(NC(=S)N/N=C/c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylamino]benzoic acid?
The InChIKey is FUEQJWXMJSLDCM-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H12ClN3O2S/c16-12-5-1-10(2-6-12)9-17-19-15(22)18-13-7-3-11(4-8-13)14(20)21/h1-9H,(H,20,21)(H2,18,19,22)/b17-9+.
What are the key properties of 4-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylamino]benzoic acid?
4-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylamino]benzoic acid has a molecular weight of 333.80 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylamino]benzoic acid is sourced from PubChem (CID 53309646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).