2-chloro-N-(pyrimidin-2-ylcarbamothioyl)pyridine-3-carboxamide

C11H8ClN5OS — CID 53349684

IUPAC2-chloro-N-(pyrimidin-2-ylcarbamothioyl)pyridine-3-carboxamide
SMILESO=C(NC(=S)Nc1ncccn1)c1cccnc1Cl
InChIInChI=1S/C11H8ClN5OS/c12-8-7(3-1-4-13-8)9(18)16-11(19)17-10-14-5-2-6-15-10/h1-6H,(H2,14,15,16,17,18,19)
InChIKeyJVVGJOCOCVSVTO-UHFFFAOYSA-N
MW293.74 g/mol
LogP1.65
Rot. Bonds2

About 2-chloro-N-(pyrimidin-2-ylcarbamothioyl)pyridine-3-carboxamide

2-chloro-N-(pyrimidin-2-ylcarbamothioyl)pyridine-3-carboxamide (PubChem CID 53349684) has the molecular formula C11H8ClN5OS and a molecular weight of 293.74 g/mol. Its IUPAC name is 2-chloro-N-(pyrimidin-2-ylcarbamothioyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(pyrimidin-2-ylcarbamothioyl)pyridine-3-carboxamide
PubChem CID53349684
Molecular FormulaC11H8ClN5OS
Molecular Weight293.74 g/mol
Exact Mass293.01
IUPAC Name2-chloro-N-(pyrimidin-2-ylcarbamothioyl)pyridine-3-carboxamide
SMILESO=C(NC(=S)Nc1ncccn1)c1cccnc1Cl
InChIInChI=1S/C11H8ClN5OS/c12-8-7(3-1-4-13-8)9(18)16-11(19)17-10-14-5-2-6-15-10/h1-6H,(H2,14,15,16,17,18,19)
InChIKeyJVVGJOCOCVSVTO-UHFFFAOYSA-N
XLogP1.65
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.74
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-N-(pyrimidin-2-ylcarbamothioyl)pyridine-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

2-methyl-N-(pyrimidin-2-ylcarbamothioyl)benzamide
CID 802099
N-[4-(acetylcarbamothioylamino)phenyl]-2-chloropyridine-3-carboxamide
CID 930095
N-acetyl-2-chloropyridine-3-carboxamide
CID 61215997
2,4-dichloro-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 2134804
N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 139076926
2-[(2-chloropyridine-3-carbonyl)amino]pyridine-3-carboxylic acid
CID 114036719
2-chloro-N-(3-chloro-2-pyridinyl)pyridine-3-carboxamide
CID 103892911
ethane;N-(pyrimidin-2-ylcarbamothioyl)acetamide
CID 91285230
2-chloro-N-ethylpyridine-3-carboxamide
CID 9182570
N-(4-bromophenyl)-2-chloropyridine-3-carboxamide
CID 4604195
2-chloro-N-(methoxymethyl)pyridine-3-carboxamide
CID 71433413
methyl 2-[(2-chloropyridine-3-carbonyl)amino]benzoate
CID 4051547

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(pyrimidin-2-ylcarbamothioyl)pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-(pyrimidin-2-ylcarbamothioyl)pyridine-3-carboxamide (CID 53349684) is 2-chloro-N-(pyrimidin-2-ylcarbamothioyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(pyrimidin-2-ylcarbamothioyl)pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(pyrimidin-2-ylcarbamothioyl)pyridine-3-carboxamide is O=C(NC(=S)Nc1ncccn1)c1cccnc1Cl.
What is the InChIKey of 2-chloro-N-(pyrimidin-2-ylcarbamothioyl)pyridine-3-carboxamide?
The InChIKey is JVVGJOCOCVSVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5OS/c12-8-7(3-1-4-13-8)9(18)16-11(19)17-10-14-5-2-6-15-10/h1-6H,(H2,14,15,16,17,18,19).
What are the key properties of 2-chloro-N-(pyrimidin-2-ylcarbamothioyl)pyridine-3-carboxamide?
2-chloro-N-(pyrimidin-2-ylcarbamothioyl)pyridine-3-carboxamide has a molecular weight of 293.74 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(pyrimidin-2-ylcarbamothioyl)pyridine-3-carboxamide is sourced from PubChem (CID 53349684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).