N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide

C13H13N5O3S — CID 15534902

IUPACN-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide
SMILESCOc1cc(OC)nc(NC(=S)NC(=O)c2cccnc2)n1
InChIInChI=1S/C13H13N5O3S/c1-20-9-6-10(21-2)16-12(15-9)18-13(22)17-11(19)8-4-3-5-14-7-8/h3-7H,1-2H3,(H2,15,16,17,18,19,22)
InChIKeyUBOLPDKRUDBMNR-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.02
Rot. Bonds4

About N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide

N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide (PubChem CID 15534902) has the molecular formula C13H13N5O3S and a molecular weight of 319.35 g/mol. Its IUPAC name is N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide
PubChem CID15534902
Molecular FormulaC13H13N5O3S
Molecular Weight319.35 g/mol
Exact Mass319.07
IUPAC NameN-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide
SMILESCOc1cc(OC)nc(NC(=S)NC(=O)c2cccnc2)n1
InChIInChI=1S/C13H13N5O3S/c1-20-9-6-10(21-2)16-12(15-9)18-13(22)17-11(19)8-4-3-5-14-7-8/h3-7H,1-2H3,(H2,15,16,17,18,19,22)
InChIKeyUBOLPDKRUDBMNR-UHFFFAOYSA-N
XLogP1.02
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]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

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide (CID 15534902) is N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide is COc1cc(OC)nc(NC(=S)NC(=O)c2cccnc2)n1.
What is the InChIKey of N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide?
The InChIKey is UBOLPDKRUDBMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3S/c1-20-9-6-10(21-2)16-12(15-9)18-13(22)17-11(19)8-4-3-5-14-7-8/h3-7H,1-2H3,(H2,15,16,17,18,19,22).
What are the key properties of N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide?
N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide has a molecular weight of 319.35 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 15534902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).