4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid

C14H12N4O3S — CID 5138414

IUPAC4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)NNC(=O)c2ccncc2)cc1
InChIInChI=1S/C14H12N4O3S/c19-12(9-5-7-15-8-6-9)17-18-14(22)16-11-3-1-10(2-4-11)13(20)21/h1-8H,(H,17,19)(H,20,21)(H2,16,18,22)
InChIKeyFPYDHWNRIAKJPE-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.41
Rot. Bonds3

About 4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid

4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid (PubChem CID 5138414) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is 4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid
PubChem CID5138414
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)NNC(=O)c2ccncc2)cc1
InChIInChI=1S/C14H12N4O3S/c19-12(9-5-7-15-8-6-9)17-18-14(22)16-11-3-1-10(2-4-11)13(20)21/h1-8H,(H,17,19)(H,20,21)(H2,16,18,22)
InChIKeyFPYDHWNRIAKJPE-UHFFFAOYSA-N
XLogP1.41
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-(pyridine-4-carbonylamino)thiourea
CID 5043527
2-hydroxy-4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid
CID 3758320
4-(pyridine-4-carbothioylamino)benzoic acid
CID 25218867
N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide
CID 910312
1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea
CID 86572691
2,2,2-trichloro-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
CID 3291335
2-methyl-N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]propanamide
CID 1263273
1-[(4-aminobenzoyl)amino]-3-(4-chlorophenyl)thiourea
CID 125468827
methyl N-(pyridine-4-carbonylamino)carbamodithioate
CID 3000602
1-[2,6-di(propan-2-yl)phenyl]-3-(pyridine-4-carbonylamino)thiourea
CID 134113820
ethane;4-(methylcarbamothioylamino)benzoic acid
CID 143850051
1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea
CID 9469078

Frequently Asked Questions

What is the IUPAC name of 4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid?
The IUPAC name of 4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid (CID 5138414) is 4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid?
The canonical SMILES for 4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid is O=C(O)c1ccc(NC(=S)NNC(=O)c2ccncc2)cc1.
What is the InChIKey of 4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid?
The InChIKey is FPYDHWNRIAKJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c19-12(9-5-7-15-8-6-9)17-18-14(22)16-11-3-1-10(2-4-11)13(20)21/h1-8H,(H,17,19)(H,20,21)(H2,16,18,22).
What are the key properties of 4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid?
4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid has a molecular weight of 316.34 g/mol, XLogP of 1.41, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid is sourced from PubChem (CID 5138414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).