1-(4,6-dimethylpyrimidin-2-yl)-3-phenylthiourea

C13H14N4S — CID 2306568

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-3-phenylthiourea
SMILESCc1cc(C)nc(NC(=S)Nc2ccccc2)n1
InChIInChI=1S/C13H14N4S/c1-9-8-10(2)15-12(14-9)17-13(18)16-11-6-4-3-5-7-11/h3-8H,1-2H3,(H2,14,15,16,17,18)
InChIKeyVPIJHXLGSJOKGZ-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.90
Rot. Bonds2

About 1-(4,6-dimethylpyrimidin-2-yl)-3-phenylthiourea

1-(4,6-dimethylpyrimidin-2-yl)-3-phenylthiourea (PubChem CID 2306568) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-3-phenylthiourea
PubChem CID2306568
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-3-phenylthiourea
SMILESCc1cc(C)nc(NC(=S)Nc2ccccc2)n1
InChIInChI=1S/C13H14N4S/c1-9-8-10(2)15-12(14-9)17-13(18)16-11-6-4-3-5-7-11/h3-8H,1-2H3,(H2,14,15,16,17,18)
InChIKeyVPIJHXLGSJOKGZ-UHFFFAOYSA-N
XLogP2.90
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4,6-dimethylpyrimidin-2-yl)-3-phenylthiourea 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 1-(4,6-dimethylpyrimidin-2-yl)-3-phenylthiourea?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-phenylthiourea (CID 2306568) is 1-(4,6-dimethylpyrimidin-2-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-3-phenylthiourea?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-3-phenylthiourea is Cc1cc(C)nc(NC(=S)Nc2ccccc2)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-3-phenylthiourea?
The InChIKey is VPIJHXLGSJOKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-9-8-10(2)15-12(14-9)17-13(18)16-11-6-4-3-5-7-11/h3-8H,1-2H3,(H2,14,15,16,17,18).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-3-phenylthiourea?
1-(4,6-dimethylpyrimidin-2-yl)-3-phenylthiourea has a molecular weight of 258.35 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-3-phenylthiourea is sourced from PubChem (CID 2306568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).