3-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid

C16H15N3O4S — CID 135497993

IUPAC3-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
SMILESCOc1cc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)ccc1O
InChIInChI=1S/C16H15N3O4S/c1-23-14-7-10(5-6-13(14)20)9-17-19-16(24)18-12-4-2-3-11(8-12)15(21)22/h2-9,20H,1H3,(H,21,22)(H2,18,19,24)/b17-9+
InChIKeyIKNDYKIMADXRFU-RQZCQDPDSA-N
MW345.38 g/mol
LogP2.42
Rot. Bonds5

About 3-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid

3-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid (PubChem CID 135497993) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 3-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
PubChem CID135497993
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name3-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
SMILESCOc1cc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)ccc1O
InChIInChI=1S/C16H15N3O4S/c1-23-14-7-10(5-6-13(14)20)9-17-19-16(24)18-12-4-2-3-11(8-12)15(21)22/h2-9,20H,1H3,(H,21,22)(H2,18,19,24)/b17-9+
InChIKeyIKNDYKIMADXRFU-RQZCQDPDSA-N
XLogP2.42
TPSA103.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid?
The IUPAC name of 3-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid (CID 135497993) is 3-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid is COc1cc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)ccc1O.
What is the InChIKey of 3-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid?
The InChIKey is IKNDYKIMADXRFU-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-23-14-7-10(5-6-13(14)20)9-17-19-16(24)18-12-4-2-3-11(8-12)15(21)22/h2-9,20H,1H3,(H,21,22)(H2,18,19,24)/b17-9+.
What are the key properties of 3-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid?
3-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid has a molecular weight of 345.38 g/mol, XLogP of 2.42, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid is sourced from PubChem (CID 135497993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).