3-propan-2-yl-1,6-dihydropyrimidine-2-thione

C7H12N2S — CID 21222590

IUPAC3-propan-2-yl-1,6-dihydropyrimidine-2-thione
SMILESCC(C)N1C=CCNC1=S
InChIInChI=1S/C7H12N2S/c1-6(2)9-5-3-4-8-7(9)10/h3,5-6H,4H2,1-2H3,(H,8,10)
InChIKeyCETFXKPIZNDEJI-UHFFFAOYSA-N
MW156.25 g/mol
LogP1.10
Rot. Bonds1

About 3-propan-2-yl-1,6-dihydropyrimidine-2-thione

3-propan-2-yl-1,6-dihydropyrimidine-2-thione (PubChem CID 21222590) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is 3-propan-2-yl-1,6-dihydropyrimidine-2-thione.

Molecular Properties

Compound Name3-propan-2-yl-1,6-dihydropyrimidine-2-thione
PubChem CID21222590
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name3-propan-2-yl-1,6-dihydropyrimidine-2-thione
SMILESCC(C)N1C=CCNC1=S
InChIInChI=1S/C7H12N2S/c1-6(2)9-5-3-4-8-7(9)10/h3,5-6H,4H2,1-2H3,(H,8,10)
InChIKeyCETFXKPIZNDEJI-UHFFFAOYSA-N
XLogP1.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-propan-2-yl-1,6-dihydropyrimidine-2-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 3-propan-2-yl-1,6-dihydropyrimidine-2-thione?
The IUPAC name of 3-propan-2-yl-1,6-dihydropyrimidine-2-thione (CID 21222590) is 3-propan-2-yl-1,6-dihydropyrimidine-2-thione.
What is the SMILES notation for 3-propan-2-yl-1,6-dihydropyrimidine-2-thione?
The canonical SMILES for 3-propan-2-yl-1,6-dihydropyrimidine-2-thione is CC(C)N1C=CCNC1=S.
What is the InChIKey of 3-propan-2-yl-1,6-dihydropyrimidine-2-thione?
The InChIKey is CETFXKPIZNDEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c1-6(2)9-5-3-4-8-7(9)10/h3,5-6H,4H2,1-2H3,(H,8,10).
What are the key properties of 3-propan-2-yl-1,6-dihydropyrimidine-2-thione?
3-propan-2-yl-1,6-dihydropyrimidine-2-thione has a molecular weight of 156.25 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1,6-dihydropyrimidine-2-thione is sourced from PubChem (CID 21222590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).