2-cycloheptyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione

C15H20N4S — CID 106716429

IUPAC2-cycloheptyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
SMILESCn1cc(-c2cc(=S)nc(C3CCCCCC3)[nH]2)cn1
InChIInChI=1S/C15H20N4S/c1-19-10-12(9-16-19)13-8-14(20)18-15(17-13)11-6-4-2-3-5-7-11/h8-11H,2-7H2,1H3,(H,17,18,20)
InChIKeyZJJBSJQIAAVWDV-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.98
Rot. Bonds2

About 2-cycloheptyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione

2-cycloheptyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione (PubChem CID 106716429) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 2-cycloheptyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-cycloheptyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
PubChem CID106716429
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name2-cycloheptyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
SMILESCn1cc(-c2cc(=S)nc(C3CCCCCC3)[nH]2)cn1
InChIInChI=1S/C15H20N4S/c1-19-10-12(9-16-19)13-8-14(20)18-15(17-13)11-6-4-2-3-5-7-11/h8-11H,2-7H2,1H3,(H,17,18,20)
InChIKeyZJJBSJQIAAVWDV-UHFFFAOYSA-N
XLogP3.98
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylcyclohexyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
CID 106716367
2-(1-methylcyclopropyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
CID 106716262
6-(1-methylpyrazol-4-yl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106716320
2-(furan-2-yl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
CID 106716371
2-cyclopropyl-6-[4-(dimethylamino)phenyl]-1H-pyrimidine-4-thione
CID 106513952
2-cyclopropyl-6-(5-fluoro-3-pyridinyl)-1H-pyrimidine-4-thione
CID 106515800
2-cyclopropyl-6-(3-fluoro-5-methylphenyl)-1H-pyrimidine-4-thione
CID 106519261
2-cyclopropyl-6-(5-methoxy-3-pyridinyl)-1H-pyrimidine-4-thione
CID 106520603
2-cyclobutyl-6-methyl-1H-pyrimidine-4-thione
CID 106475707
2-cycloheptyl-6-propyl-1H-pyrimidine-4-thione
CID 106475093
2-(4-fluoro-2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
CID 106716380
2-(butan-2-ylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
CID 106716325

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-cycloheptyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione (CID 106716429) is 2-cycloheptyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-cycloheptyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-cycloheptyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione is Cn1cc(-c2cc(=S)nc(C3CCCCCC3)[nH]2)cn1.
What is the InChIKey of 2-cycloheptyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The InChIKey is ZJJBSJQIAAVWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-19-10-12(9-16-19)13-8-14(20)18-15(17-13)11-6-4-2-3-5-7-11/h8-11H,2-7H2,1H3,(H,17,18,20).
What are the key properties of 2-cycloheptyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione?
2-cycloheptyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione has a molecular weight of 288.42 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106716429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).