6-(4-methylcyclohexen-1-yl)-5-propan-2-yl-1H-pyrimidine-4-thione

C14H20N2S — CID 112749912

IUPAC6-(4-methylcyclohexen-1-yl)-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC1CC=C(c2[nH]cnc(=S)c2C(C)C)CC1
InChIInChI=1S/C14H20N2S/c1-9(2)12-13(15-8-16-14(12)17)11-6-4-10(3)5-7-11/h6,8-10H,4-5,7H2,1-3H3,(H,15,16,17)
InChIKeyZHHVECXFWQRFJJ-UHFFFAOYSA-N
MW248.39 g/mol
LogP4.47
Rot. Bonds2

About 6-(4-methylcyclohexen-1-yl)-5-propan-2-yl-1H-pyrimidine-4-thione

6-(4-methylcyclohexen-1-yl)-5-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 112749912) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 6-(4-methylcyclohexen-1-yl)-5-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(4-methylcyclohexen-1-yl)-5-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID112749912
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name6-(4-methylcyclohexen-1-yl)-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC1CC=C(c2[nH]cnc(=S)c2C(C)C)CC1
InChIInChI=1S/C14H20N2S/c1-9(2)12-13(15-8-16-14(12)17)11-6-4-10(3)5-7-11/h6,8-10H,4-5,7H2,1-3H3,(H,15,16,17)
InChIKeyZHHVECXFWQRFJJ-UHFFFAOYSA-N
XLogP4.47
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylcyclohexen-1-yl)-5-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(4-methylcyclohexen-1-yl)-5-propan-2-yl-1H-pyrimidine-4-thione (CID 112749912) is 6-(4-methylcyclohexen-1-yl)-5-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(4-methylcyclohexen-1-yl)-5-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(4-methylcyclohexen-1-yl)-5-propan-2-yl-1H-pyrimidine-4-thione is CC1CC=C(c2[nH]cnc(=S)c2C(C)C)CC1.
What is the InChIKey of 6-(4-methylcyclohexen-1-yl)-5-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is ZHHVECXFWQRFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-9(2)12-13(15-8-16-14(12)17)11-6-4-10(3)5-7-11/h6,8-10H,4-5,7H2,1-3H3,(H,15,16,17).
What are the key properties of 6-(4-methylcyclohexen-1-yl)-5-propan-2-yl-1H-pyrimidine-4-thione?
6-(4-methylcyclohexen-1-yl)-5-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 248.39 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylcyclohexen-1-yl)-5-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 112749912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).