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

C17H14N4O2S — CID 3250779

IUPAC3-[(1H-indol-3-ylmethylideneamino)carbamothioylamino]benzoic acid
SMILESO=C(O)c1cccc(NC(=S)NN=Cc2c[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)
InChIKeyDBRQBWCMOARKQF-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.19
Rot. Bonds4

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

3-[(1H-indol-3-ylmethylideneamino)carbamothioylamino]benzoic acid (PubChem CID 3250779) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 3-[(1H-indol-3-ylmethylideneamino)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[(1H-indol-3-ylmethylideneamino)carbamothioylamino]benzoic acid
PubChem CID3250779
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name3-[(1H-indol-3-ylmethylideneamino)carbamothioylamino]benzoic acid
SMILESO=C(O)c1cccc(NC(=S)NN=Cc2c[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)
InChIKeyDBRQBWCMOARKQF-UHFFFAOYSA-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

1-(1H-indol-3-ylmethylideneamino)-3-(4-methylphenyl)thiourea
CID 910437
1-[(Z)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)thiourea
CID 135886399
3-[[(2-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid
CID 5063629
N-[3-[[(E)-1H-indol-3-ylmethylideneamino]carbamoyl]phenyl]-3-methylbenzamide
CID 135957370
3-[(3-bromobenzoyl)amino]-N-[(Z)-1H-indol-3-ylmethylideneamino]benzamide
CID 136897265
N'-[(Z)-1H-indol-3-ylmethylideneamino]-N-phenyloxamide
CID 136730238
N'-(1H-indol-3-ylmethylideneamino)-N-phenyloxamide
CID 136679012
N-[(E)-1H-indol-3-ylmethylideneamino]-3-(pentanoylamino)benzamide
CID 135569761
N-(1H-indol-3-ylmethylideneamino)benzamide
CID 678357
3-[(4-chlorobenzoyl)amino]-N-(1H-indol-3-ylmethylideneamino)benzamide
CID 171135949
N-(1H-indol-3-ylmethylideneamino)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135810504
N-[(E)-1H-indol-3-ylmethylideneamino]-3-methylbenzamide
CID 135604376

Frequently Asked Questions

What is the IUPAC name of 3-[(1H-indol-3-ylmethylideneamino)carbamothioylamino]benzoic acid?
The IUPAC name of 3-[(1H-indol-3-ylmethylideneamino)carbamothioylamino]benzoic acid (CID 3250779) is 3-[(1H-indol-3-ylmethylideneamino)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[(1H-indol-3-ylmethylideneamino)carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[(1H-indol-3-ylmethylideneamino)carbamothioylamino]benzoic acid is O=C(O)c1cccc(NC(=S)NN=Cc2c[nH]c3ccccc23)c1.
What is the InChIKey of 3-[(1H-indol-3-ylmethylideneamino)carbamothioylamino]benzoic acid?
The InChIKey is DBRQBWCMOARKQF-UHFFFAOYSA-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).
What are the key properties of 3-[(1H-indol-3-ylmethylideneamino)carbamothioylamino]benzoic acid?
3-[(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-[(1H-indol-3-ylmethylideneamino)carbamothioylamino]benzoic acid is sourced from PubChem (CID 3250779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).