N-[4-(acetylcarbamothioylamino)phenyl]-2-chloropyridine-3-carboxamide

C15H13ClN4O2S — CID 930095

IUPACN-[4-(acetylcarbamothioylamino)phenyl]-2-chloropyridine-3-carboxamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccnc2Cl)cc1
InChIInChI=1S/C15H13ClN4O2S/c1-9(21)18-15(23)20-11-6-4-10(5-7-11)19-14(22)12-3-2-8-17-13(12)16/h2-8H,1H3,(H,19,22)(H2,18,20,21,23)
InChIKeyXCBITDWNYGMMMX-UHFFFAOYSA-N
MW348.82 g/mol
LogP2.82
Rot. Bonds3

About N-[4-(acetylcarbamothioylamino)phenyl]-2-chloropyridine-3-carboxamide

N-[4-(acetylcarbamothioylamino)phenyl]-2-chloropyridine-3-carboxamide (PubChem CID 930095) has the molecular formula C15H13ClN4O2S and a molecular weight of 348.82 g/mol. Its IUPAC name is N-[4-(acetylcarbamothioylamino)phenyl]-2-chloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(acetylcarbamothioylamino)phenyl]-2-chloropyridine-3-carboxamide
PubChem CID930095
Molecular FormulaC15H13ClN4O2S
Molecular Weight348.82 g/mol
Exact Mass348.04
IUPAC NameN-[4-(acetylcarbamothioylamino)phenyl]-2-chloropyridine-3-carboxamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccnc2Cl)cc1
InChIInChI=1S/C15H13ClN4O2S/c1-9(21)18-15(23)20-11-6-4-10(5-7-11)19-14(22)12-3-2-8-17-13(12)16/h2-8H,1H3,(H,19,22)(H2,18,20,21,23)
InChIKeyXCBITDWNYGMMMX-UHFFFAOYSA-N
XLogP2.82
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.82
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-(acetylcarbamothioylamino)phenyl]-2-chloropyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-acetyl-2-chloropyridine-3-carboxamide
CID 61215997
N-(4-bromophenyl)-2-chloropyridine-3-carboxamide
CID 4604195
2-chloro-N-[4-(dimethylamino)phenyl]pyridine-3-carboxamide
CID 4063614
2-chloro-N-(pyrimidin-2-ylcarbamothioyl)pyridine-3-carboxamide
CID 53349684
N-[4-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide
CID 961064
N-[4-(acetylcarbamothioylamino)phenyl]pyridine-3-carboxamide
CID 930177
2-chloro-N-(1-methyl-6-oxo-3-pyridinyl)pyridine-3-carboxamide
CID 61041355
2-chloro-N-(4-methoxy-3-methylphenyl)pyridine-3-carboxamide
CID 61072257
2-chloro-N-(3-hydroxy-4-methoxyphenyl)pyridine-3-carboxamide
CID 60637342
2-chloro-N-[4-[methoxy(methyl)sulfamoyl]phenyl]pyridine-3-carboxamide
CID 55389617
methyl 2-[(2-chloropyridine-3-carbonyl)amino]benzoate
CID 4051547
2-chloro-N-(3-chloro-2-pyridinyl)pyridine-3-carboxamide
CID 103892911

Frequently Asked Questions

What is the IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]-2-chloropyridine-3-carboxamide?
The IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]-2-chloropyridine-3-carboxamide (CID 930095) is N-[4-(acetylcarbamothioylamino)phenyl]-2-chloropyridine-3-carboxamide.
What is the SMILES notation for N-[4-(acetylcarbamothioylamino)phenyl]-2-chloropyridine-3-carboxamide?
The canonical SMILES for N-[4-(acetylcarbamothioylamino)phenyl]-2-chloropyridine-3-carboxamide is CC(=O)NC(=S)Nc1ccc(NC(=O)c2cccnc2Cl)cc1.
What is the InChIKey of N-[4-(acetylcarbamothioylamino)phenyl]-2-chloropyridine-3-carboxamide?
The InChIKey is XCBITDWNYGMMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2S/c1-9(21)18-15(23)20-11-6-4-10(5-7-11)19-14(22)12-3-2-8-17-13(12)16/h2-8H,1H3,(H,19,22)(H2,18,20,21,23).
What are the key properties of N-[4-(acetylcarbamothioylamino)phenyl]-2-chloropyridine-3-carboxamide?
N-[4-(acetylcarbamothioylamino)phenyl]-2-chloropyridine-3-carboxamide has a molecular weight of 348.82 g/mol, XLogP of 2.82, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acetylcarbamothioylamino)phenyl]-2-chloropyridine-3-carboxamide is sourced from PubChem (CID 930095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).