2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione

C14H22N2OS — CID 106476413

IUPAC2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione
SMILESCCOC1(c2nccc(=S)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C14H22N2OS/c1-4-17-14(8-6-13(2,3)7-9-14)12-15-10-5-11(18)16-12/h5,10H,4,6-9H2,1-3H3,(H,15,16,18)
InChIKeyRJLAWHVLXPJXPF-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.97
Rot. Bonds3

About 2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione

2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione (PubChem CID 106476413) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione
PubChem CID106476413
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione
SMILESCCOC1(c2nccc(=S)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C14H22N2OS/c1-4-17-14(8-6-13(2,3)7-9-14)12-15-10-5-11(18)16-12/h5,10H,4,6-9H2,1-3H3,(H,15,16,18)
InChIKeyRJLAWHVLXPJXPF-UHFFFAOYSA-N
XLogP3.97
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione (CID 106476413) is 2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione is CCOC1(c2nccc(=S)[nH]2)CCC(C)(C)CC1.
What is the InChIKey of 2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione?
The InChIKey is RJLAWHVLXPJXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-4-17-14(8-6-13(2,3)7-9-14)12-15-10-5-11(18)16-12/h5,10H,4,6-9H2,1-3H3,(H,15,16,18).
What are the key properties of 2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione?
2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione has a molecular weight of 266.41 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).