3-[[(E)-1H-indol-3-ylmethylideneamino]carbamothioylamino]benzoic acid

C17H14N4O2S — CID 135439728

IUPAC3-[[(E)-1H-indol-3-ylmethylideneamino]carbamothioylamino]benzoic acid
SMILESO=C(O)c1cccc(NC(=S)N/N=C/c2c[nH]c3ccccc23)c1
InChIInChI=1S/C17H14N4O2S/c22-16(23)11-4-3-5-13(8-11)20-17(24)21-19-10-12-9-18-15-7-2-1-6-14(12)15/h1-10,18H,(H,22,23)(H2,20,21,24)/b19-10+
InChIKeyDBRQBWCMOARKQF-VXLYETTFSA-N
MW338.39 g/mol
LogP3.19
Rot. Bonds4

About 3-[[(E)-1H-indol-3-ylmethylideneamino]carbamothioylamino]benzoic acid

3-[[(E)-1H-indol-3-ylmethylideneamino]carbamothioylamino]benzoic acid (PubChem CID 135439728) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 3-[[(E)-1H-indol-3-ylmethylideneamino]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-1H-indol-3-ylmethylideneamino]carbamothioylamino]benzoic acid
PubChem CID135439728
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name3-[[(E)-1H-indol-3-ylmethylideneamino]carbamothioylamino]benzoic acid
SMILESO=C(O)c1cccc(NC(=S)N/N=C/c2c[nH]c3ccccc23)c1
InChIInChI=1S/C17H14N4O2S/c22-16(23)11-4-3-5-13(8-11)20-17(24)21-19-10-12-9-18-15-7-2-1-6-14(12)15/h1-10,18H,(H,22,23)(H2,20,21,24)/b19-10+
InChIKeyDBRQBWCMOARKQF-VXLYETTFSA-N
XLogP3.19
TPSA89.51 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_I(3)', '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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Related Compounds

Indole-3-Carboxylic Acid
CID 69867
1H-indole-6-carboxylic acid
CID 595230
4-[(2E)-2-(1H-indol-3-ylmethylene)hydrazino]benzoic acid
CID 135603851
Tmc-205
CID 9794548
Indole-4-carboxylic acid
CID 595229
3-(Pyridin-2-yl-hydrazonomethyl)-1H-indole-7-carboxylic acid
CID 135554797
2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid
CID 135675930
3-(2-{(E)-[2-(phenylcarbamoyl)hydrazinylidene]methyl}-1H-pyrrol-1-yl)benzoic acid
CID 6888997
1H-Indole-6-carboxylic acid, 3-cyclohexyl-2-(2-pyridinyl)-
CID 514285
6-Methyl-1H-indole-3-carboxylic acid
CID 18385211
3-(1H-indol-5-yl)benzoic Acid
CID 4135877
3-(((2-(2-Pyridinylmethylene)hydrazino)carbothioyl)amino)benzoic acid
CID 9562940

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-1H-indol-3-ylmethylideneamino]carbamothioylamino]benzoic acid?
The IUPAC name of 3-[[(E)-1H-indol-3-ylmethylideneamino]carbamothioylamino]benzoic acid (CID 135439728) is 3-[[(E)-1H-indol-3-ylmethylideneamino]carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[[(E)-1H-indol-3-ylmethylideneamino]carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[[(E)-1H-indol-3-ylmethylideneamino]carbamothioylamino]benzoic acid is O=C(O)c1cccc(NC(=S)N/N=C/c2c[nH]c3ccccc23)c1.
What is the InChIKey of 3-[[(E)-1H-indol-3-ylmethylideneamino]carbamothioylamino]benzoic acid?
The InChIKey is DBRQBWCMOARKQF-VXLYETTFSA-N. The full InChI is InChI=1S/C17H14N4O2S/c22-16(23)11-4-3-5-13(8-11)20-17(24)21-19-10-12-9-18-15-7-2-1-6-14(12)15/h1-10,18H,(H,22,23)(H2,20,21,24)/b19-10+.
What are the key properties of 3-[[(E)-1H-indol-3-ylmethylideneamino]carbamothioylamino]benzoic acid?
3-[[(E)-1H-indol-3-ylmethylideneamino]carbamothioylamino]benzoic acid has a molecular weight of 338.39 g/mol, XLogP of 3.19, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-1H-indol-3-ylmethylideneamino]carbamothioylamino]benzoic acid is sourced from PubChem (CID 135439728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).