3-(pyridine-4-carbonylcarbamothioylamino)benzoic acid

C14H11N3O3S — CID 845485

IUPAC3-(pyridine-4-carbonylcarbamothioylamino)benzoic acid
SMILESO=C(O)c1cccc(NC(=S)NC(=O)c2ccncc2)c1
InChIInChI=1S/C14H11N3O3S/c18-12(9-4-6-15-7-5-9)17-14(21)16-11-3-1-2-10(8-11)13(19)20/h1-8H,(H,19,20)(H2,16,17,18,21)
InChIKeyPHUJCYZJUPLSHN-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.91
Rot. Bonds3

About 3-(pyridine-4-carbonylcarbamothioylamino)benzoic acid

3-(pyridine-4-carbonylcarbamothioylamino)benzoic acid (PubChem CID 845485) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 3-(pyridine-4-carbonylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name3-(pyridine-4-carbonylcarbamothioylamino)benzoic acid
PubChem CID845485
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name3-(pyridine-4-carbonylcarbamothioylamino)benzoic acid
SMILESO=C(O)c1cccc(NC(=S)NC(=O)c2ccncc2)c1
InChIInChI=1S/C14H11N3O3S/c18-12(9-4-6-15-7-5-9)17-14(21)16-11-3-1-2-10(8-11)13(19)20/h1-8H,(H,19,20)(H2,16,17,18,21)
InChIKeyPHUJCYZJUPLSHN-UHFFFAOYSA-N
XLogP1.91
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(pyridine-4-carbonylcarbamothioylamino)benzoic acid?
The IUPAC name of 3-(pyridine-4-carbonylcarbamothioylamino)benzoic acid (CID 845485) is 3-(pyridine-4-carbonylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 3-(pyridine-4-carbonylcarbamothioylamino)benzoic acid?
The canonical SMILES for 3-(pyridine-4-carbonylcarbamothioylamino)benzoic acid is O=C(O)c1cccc(NC(=S)NC(=O)c2ccncc2)c1.
What is the InChIKey of 3-(pyridine-4-carbonylcarbamothioylamino)benzoic acid?
The InChIKey is PHUJCYZJUPLSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c18-12(9-4-6-15-7-5-9)17-14(21)16-11-3-1-2-10(8-11)13(19)20/h1-8H,(H,19,20)(H2,16,17,18,21).
What are the key properties of 3-(pyridine-4-carbonylcarbamothioylamino)benzoic acid?
3-(pyridine-4-carbonylcarbamothioylamino)benzoic acid has a molecular weight of 301.33 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridine-4-carbonylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 845485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).