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

C14H14N4O3S — CID 1122207

IUPACN-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]benzamide
SMILESCOc1cc(OC)nc(NC(=S)NC(=O)c2ccccc2)n1
InChIInChI=1S/C14H14N4O3S/c1-20-10-8-11(21-2)16-13(15-10)18-14(22)17-12(19)9-6-4-3-5-7-9/h3-8H,1-2H3,(H2,15,16,17,18,19,22)
InChIKeyWRCHTDQYXSMUBK-UHFFFAOYSA-N
MW318.36 g/mol
LogP1.62
Rot. Bonds4

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

N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]benzamide (PubChem CID 1122207) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]benzamide
PubChem CID1122207
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC NameN-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]benzamide
SMILESCOc1cc(OC)nc(NC(=S)NC(=O)c2ccccc2)n1
InChIInChI=1S/C14H14N4O3S/c1-20-10-8-11(21-2)16-13(15-10)18-14(22)17-12(19)9-6-4-3-5-7-9/h3-8H,1-2H3,(H2,15,16,17,18,19,22)
InChIKeyWRCHTDQYXSMUBK-UHFFFAOYSA-N
XLogP1.62
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]benzamide 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]benzamide?
The IUPAC name of N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]benzamide (CID 1122207) is N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]benzamide?
The canonical SMILES for N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]benzamide is COc1cc(OC)nc(NC(=S)NC(=O)c2ccccc2)n1.
What is the InChIKey of N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]benzamide?
The InChIKey is WRCHTDQYXSMUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-20-10-8-11(21-2)16-13(15-10)18-14(22)17-12(19)9-6-4-3-5-7-9/h3-8H,1-2H3,(H2,15,16,17,18,19,22).
What are the key properties of N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]benzamide?
N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]benzamide has a molecular weight of 318.36 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 1122207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).