4-[(6-fluoro-3-pyridinyl)methylcarbamothioylamino]benzoic acid

C14H12FN3O2S — CID 141483538

IUPAC4-[(6-fluoro-3-pyridinyl)methylcarbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)NCc2ccc(F)nc2)cc1
InChIInChI=1S/C14H12FN3O2S/c15-12-6-1-9(7-16-12)8-17-14(21)18-11-4-2-10(3-5-11)13(19)20/h1-7H,8H2,(H,19,20)(H2,17,18,21)
InChIKeyHCCTUALFJJXIFZ-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.41
Rot. Bonds4

About 4-[(6-fluoro-3-pyridinyl)methylcarbamothioylamino]benzoic acid

4-[(6-fluoro-3-pyridinyl)methylcarbamothioylamino]benzoic acid (PubChem CID 141483538) has the molecular formula C14H12FN3O2S and a molecular weight of 305.33 g/mol. Its IUPAC name is 4-[(6-fluoro-3-pyridinyl)methylcarbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-[(6-fluoro-3-pyridinyl)methylcarbamothioylamino]benzoic acid
PubChem CID141483538
Molecular FormulaC14H12FN3O2S
Molecular Weight305.33 g/mol
Exact Mass305.06
IUPAC Name4-[(6-fluoro-3-pyridinyl)methylcarbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)NCc2ccc(F)nc2)cc1
InChIInChI=1S/C14H12FN3O2S/c15-12-6-1-9(7-16-12)8-17-14(21)18-11-4-2-10(3-5-11)13(19)20/h1-7H,8H2,(H,19,20)(H2,17,18,21)
InChIKeyHCCTUALFJJXIFZ-UHFFFAOYSA-N
XLogP2.41
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-fluoro-3-pyridinyl)methylcarbamothioylamino]benzoic acid?
The IUPAC name of 4-[(6-fluoro-3-pyridinyl)methylcarbamothioylamino]benzoic acid (CID 141483538) is 4-[(6-fluoro-3-pyridinyl)methylcarbamothioylamino]benzoic acid.
What is the SMILES notation for 4-[(6-fluoro-3-pyridinyl)methylcarbamothioylamino]benzoic acid?
The canonical SMILES for 4-[(6-fluoro-3-pyridinyl)methylcarbamothioylamino]benzoic acid is O=C(O)c1ccc(NC(=S)NCc2ccc(F)nc2)cc1.
What is the InChIKey of 4-[(6-fluoro-3-pyridinyl)methylcarbamothioylamino]benzoic acid?
The InChIKey is HCCTUALFJJXIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2S/c15-12-6-1-9(7-16-12)8-17-14(21)18-11-4-2-10(3-5-11)13(19)20/h1-7H,8H2,(H,19,20)(H2,17,18,21).
What are the key properties of 4-[(6-fluoro-3-pyridinyl)methylcarbamothioylamino]benzoic acid?
4-[(6-fluoro-3-pyridinyl)methylcarbamothioylamino]benzoic acid has a molecular weight of 305.33 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-fluoro-3-pyridinyl)methylcarbamothioylamino]benzoic acid is sourced from PubChem (CID 141483538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).