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

C16H15N3O3S — CID 46498117

IUPAC3-[[(E)-(3-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
SMILESCOc1cccc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C16H15N3O3S/c1-22-14-7-2-4-11(8-14)10-17-19-16(23)18-13-6-3-5-12(9-13)15(20)21/h2-10H,1H3,(H,20,21)(H2,18,19,23)/b17-10+
InChIKeyMZIMLQVEPVPJHW-LICLKQGHSA-N
MW329.38 g/mol
LogP2.71
Rot. Bonds5

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

3-[[(E)-(3-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid (PubChem CID 46498117) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 3-[[(E)-(3-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-(3-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
PubChem CID46498117
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name3-[[(E)-(3-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
SMILESCOc1cccc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C16H15N3O3S/c1-22-14-7-2-4-11(8-14)10-17-19-16(23)18-13-6-3-5-12(9-13)15(20)21/h2-10H,1H3,(H,20,21)(H2,18,19,23)/b17-10+
InChIKeyMZIMLQVEPVPJHW-LICLKQGHSA-N
XLogP2.71
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.71
H-Bond Donors ≤ 53
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-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid?
The IUPAC name of 3-[[(E)-(3-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid (CID 46498117) is 3-[[(E)-(3-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[[(E)-(3-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[[(E)-(3-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid is COc1cccc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[(E)-(3-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid?
The InChIKey is MZIMLQVEPVPJHW-LICLKQGHSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-22-14-7-2-4-11(8-14)10-17-19-16(23)18-13-6-3-5-12(9-13)15(20)21/h2-10H,1H3,(H,20,21)(H2,18,19,23)/b17-10+.
What are the key properties of 3-[[(E)-(3-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid?
3-[[(E)-(3-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid has a molecular weight of 329.38 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-(3-methoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid is sourced from PubChem (CID 46498117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).