3-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid

C17H17N3O4S — CID 20846949

IUPAC3-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
SMILESCOc1ccc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)cc1OC
InChIInChI=1S/C17H17N3O4S/c1-23-14-7-6-11(8-15(14)24-2)10-18-20-17(25)19-13-5-3-4-12(9-13)16(21)22/h3-10H,1-2H3,(H,21,22)(H2,19,20,25)/b18-10+
InChIKeyXSKFSIJYDCIJSQ-VCHYOVAHSA-N
MW359.41 g/mol
LogP2.72
Rot. Bonds6

About 3-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid

3-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid (PubChem CID 20846949) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 3-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
PubChem CID20846949
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name3-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
SMILESCOc1ccc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)cc1OC
InChIInChI=1S/C17H17N3O4S/c1-23-14-7-6-11(8-15(14)24-2)10-18-20-17(25)19-13-5-3-4-12(9-13)16(21)22/h3-10H,1-2H3,(H,21,22)(H2,19,20,25)/b18-10+
InChIKeyXSKFSIJYDCIJSQ-VCHYOVAHSA-N
XLogP2.72
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze 3-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid?
The IUPAC name of 3-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid (CID 20846949) is 3-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid is COc1ccc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)cc1OC.
What is the InChIKey of 3-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid?
The InChIKey is XSKFSIJYDCIJSQ-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-23-14-7-6-11(8-15(14)24-2)10-18-20-17(25)19-13-5-3-4-12(9-13)16(21)22/h3-10H,1-2H3,(H,21,22)(H2,19,20,25)/b18-10+.
What are the key properties of 3-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid?
3-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid has a molecular weight of 359.41 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamothioylamino]benzoic acid is sourced from PubChem (CID 20846949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).