5,6-dimethyl-2-(3-methyl-2-pyridinyl)-1H-pyrimidine-4-thione

C12H13N3S — CID 106476755

IUPAC5,6-dimethyl-2-(3-methyl-2-pyridinyl)-1H-pyrimidine-4-thione
SMILESCc1cccnc1-c1nc(=S)c(C)c(C)[nH]1
InChIInChI=1S/C12H13N3S/c1-7-5-4-6-13-10(7)11-14-9(3)8(2)12(16)15-11/h4-6H,1-3H3,(H,14,15,16)
InChIKeyKXJICGWKQISHEY-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.13
Rot. Bonds1

About 5,6-dimethyl-2-(3-methyl-2-pyridinyl)-1H-pyrimidine-4-thione

5,6-dimethyl-2-(3-methyl-2-pyridinyl)-1H-pyrimidine-4-thione (PubChem CID 106476755) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 5,6-dimethyl-2-(3-methyl-2-pyridinyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5,6-dimethyl-2-(3-methyl-2-pyridinyl)-1H-pyrimidine-4-thione
PubChem CID106476755
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name5,6-dimethyl-2-(3-methyl-2-pyridinyl)-1H-pyrimidine-4-thione
SMILESCc1cccnc1-c1nc(=S)c(C)c(C)[nH]1
InChIInChI=1S/C12H13N3S/c1-7-5-4-6-13-10(7)11-14-9(3)8(2)12(16)15-11/h4-6H,1-3H3,(H,14,15,16)
InChIKeyKXJICGWKQISHEY-UHFFFAOYSA-N
XLogP3.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,6-dimethyl-2-(3-methyl-2-pyridinyl)-1H-pyrimidine-4-thione 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 5,6-dimethyl-2-(3-methyl-2-pyridinyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5,6-dimethyl-2-(3-methyl-2-pyridinyl)-1H-pyrimidine-4-thione (CID 106476755) is 5,6-dimethyl-2-(3-methyl-2-pyridinyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5,6-dimethyl-2-(3-methyl-2-pyridinyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5,6-dimethyl-2-(3-methyl-2-pyridinyl)-1H-pyrimidine-4-thione is Cc1cccnc1-c1nc(=S)c(C)c(C)[nH]1.
What is the InChIKey of 5,6-dimethyl-2-(3-methyl-2-pyridinyl)-1H-pyrimidine-4-thione?
The InChIKey is KXJICGWKQISHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-7-5-4-6-13-10(7)11-14-9(3)8(2)12(16)15-11/h4-6H,1-3H3,(H,14,15,16).
What are the key properties of 5,6-dimethyl-2-(3-methyl-2-pyridinyl)-1H-pyrimidine-4-thione?
5,6-dimethyl-2-(3-methyl-2-pyridinyl)-1H-pyrimidine-4-thione has a molecular weight of 231.32 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(3-methyl-2-pyridinyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).