3-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid

C15H13N3O3S — CID 45105904

IUPAC3-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
SMILESO=C(O)c1cccc(NC(=S)N/N=C/c2cccc(O)c2)c1
InChIInChI=1S/C15H13N3O3S/c19-13-6-1-3-10(7-13)9-16-18-15(22)17-12-5-2-4-11(8-12)14(20)21/h1-9,19H,(H,20,21)(H2,17,18,22)/b16-9+
InChIKeyJIBZAANPKCJDFH-CXUHLZMHSA-N
MW315.35 g/mol
LogP2.41
Rot. Bonds4

About 3-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid

3-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid (PubChem CID 45105904) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
PubChem CID45105904
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Name3-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
SMILESO=C(O)c1cccc(NC(=S)N/N=C/c2cccc(O)c2)c1
InChIInChI=1S/C15H13N3O3S/c19-13-6-1-3-10(7-13)9-16-18-15(22)17-12-5-2-4-11(8-12)14(20)21/h1-9,19H,(H,20,21)(H2,17,18,22)/b16-9+
InChIKeyJIBZAANPKCJDFH-CXUHLZMHSA-N
XLogP2.41
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 3-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid?
The IUPAC name of 3-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid (CID 45105904) is 3-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid is O=C(O)c1cccc(NC(=S)N/N=C/c2cccc(O)c2)c1.
What is the InChIKey of 3-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid?
The InChIKey is JIBZAANPKCJDFH-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H13N3O3S/c19-13-6-1-3-10(7-13)9-16-18-15(22)17-12-5-2-4-11(8-12)14(20)21/h1-9,19H,(H,20,21)(H2,17,18,22)/b16-9+.
What are the key properties of 3-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid?
3-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid has a molecular weight of 315.35 g/mol, XLogP of 2.41, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-(3-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid is sourced from PubChem (CID 45105904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).