2-ethyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione

C12H16N4S — CID 106516001

IUPAC2-ethyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione
SMILESCCCn1cc(-c2cc(=S)nc(CC)[nH]2)cn1
InChIInChI=1S/C12H16N4S/c1-3-5-16-8-9(7-13-16)10-6-12(17)15-11(4-2)14-10/h6-8H,3-5H2,1-2H3,(H,14,15,17)
InChIKeyKLPWVCCTALGKOY-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.98
Rot. Bonds4

About 2-ethyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione

2-ethyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione (PubChem CID 106516001) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-ethyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-ethyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione
PubChem CID106516001
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name2-ethyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione
SMILESCCCn1cc(-c2cc(=S)nc(CC)[nH]2)cn1
InChIInChI=1S/C12H16N4S/c1-3-5-16-8-9(7-13-16)10-6-12(17)15-11(4-2)14-10/h6-8H,3-5H2,1-2H3,(H,14,15,17)
InChIKeyKLPWVCCTALGKOY-UHFFFAOYSA-N
XLogP2.98
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-ethyl-6-(1-propylpyrazol-4-yl)-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

Related Compounds

cyclopropane;N'-methyl-2-[[[(E)-2-(1-methylpyrazol-4-yl)ethenyl]amino]methyl]-N-[(3E,5E)-7,7,7-trifluoro-4-methylhepta-1,3,5-trien-3-yl]prop-2-enimidamide
CID 144319122
7-fluoro-2-(1-methylpyrazol-4-yl)-4H-pyrido[1,2-a]pyrimidine
CID 151820760
6-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione
CID 106515845
6-(1-propylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione
CID 106515979
6-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106716261
2-[2-(2,2-difluoroethoxy)ethyl]-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
CID 106716292
6-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106716308
6-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106716390
6-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 106776744
6-(1-propylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 106776751
6-(1-ethylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione
CID 113844140
6-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 113868904

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-ethyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione (CID 106516001) is 2-ethyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-ethyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-ethyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione is CCCn1cc(-c2cc(=S)nc(CC)[nH]2)cn1.
What is the InChIKey of 2-ethyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The InChIKey is KLPWVCCTALGKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-3-5-16-8-9(7-13-16)10-6-12(17)15-11(4-2)14-10/h6-8H,3-5H2,1-2H3,(H,14,15,17).
What are the key properties of 2-ethyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione?
2-ethyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione has a molecular weight of 248.35 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106516001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).