4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioylamino]benzoic acid

C15H14N4O2S — CID 6183608

IUPAC4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioylamino]benzoic acid
SMILESC/C(=N/NC(=S)Nc1ccc(C(=O)O)cc1)c1ccccn1
InChIInChI=1S/C15H14N4O2S/c1-10(13-4-2-3-9-16-13)18-19-15(22)17-12-7-5-11(6-8-12)14(20)21/h2-9H,1H3,(H,20,21)(H2,17,19,22)/b18-10-
InChIKeyGXSXJJYJTWZVGQ-ZDLGFXPLSA-N
MW314.37 g/mol
LogP2.49
Rot. Bonds4

About 4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioylamino]benzoic acid

4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioylamino]benzoic acid (PubChem CID 6183608) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioylamino]benzoic acid
PubChem CID6183608
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioylamino]benzoic acid
SMILESC/C(=N/NC(=S)Nc1ccc(C(=O)O)cc1)c1ccccn1
InChIInChI=1S/C15H14N4O2S/c1-10(13-4-2-3-9-16-13)18-19-15(22)17-12-7-5-11(6-8-12)14(20)21/h2-9H,1H3,(H,20,21)(H2,17,19,22)/b18-10-
InChIKeyGXSXJJYJTWZVGQ-ZDLGFXPLSA-N
XLogP2.49
TPSA86.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.49
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 4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioylamino]benzoic acid?
The IUPAC name of 4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioylamino]benzoic acid (CID 6183608) is 4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioylamino]benzoic acid?
The canonical SMILES for 4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioylamino]benzoic acid is C/C(=N/NC(=S)Nc1ccc(C(=O)O)cc1)c1ccccn1.
What is the InChIKey of 4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioylamino]benzoic acid?
The InChIKey is GXSXJJYJTWZVGQ-ZDLGFXPLSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-10(13-4-2-3-9-16-13)18-19-15(22)17-12-7-5-11(6-8-12)14(20)21/h2-9H,1H3,(H,20,21)(H2,17,19,22)/b18-10-.
What are the key properties of 4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioylamino]benzoic acid?
4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioylamino]benzoic acid has a molecular weight of 314.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioylamino]benzoic acid is sourced from PubChem (CID 6183608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).