2-(4-ethylcyclohexyl)-1H-pyrimidine-6-thione

C12H18N2S — CID 106476308

IUPAC2-(4-ethylcyclohexyl)-1H-pyrimidine-6-thione
SMILESCCC1CCC(c2nccc(=S)[nH]2)CC1
InChIInChI=1S/C12H18N2S/c1-2-9-3-5-10(6-4-9)12-13-8-7-11(15)14-12/h7-10H,2-6H2,1H3,(H,13,14,15)
InChIKeyBELHFMAVQQSNQZ-UHFFFAOYSA-N
MW222.36 g/mol
LogP3.82
Rot. Bonds2

About 2-(4-ethylcyclohexyl)-1H-pyrimidine-6-thione

2-(4-ethylcyclohexyl)-1H-pyrimidine-6-thione (PubChem CID 106476308) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 2-(4-ethylcyclohexyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(4-ethylcyclohexyl)-1H-pyrimidine-6-thione
PubChem CID106476308
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name2-(4-ethylcyclohexyl)-1H-pyrimidine-6-thione
SMILESCCC1CCC(c2nccc(=S)[nH]2)CC1
InChIInChI=1S/C12H18N2S/c1-2-9-3-5-10(6-4-9)12-13-8-7-11(15)14-12/h7-10H,2-6H2,1H3,(H,13,14,15)
InChIKeyBELHFMAVQQSNQZ-UHFFFAOYSA-N
XLogP3.82
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 53.82
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 2-(4-ethylcyclohexyl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(4-ethylcyclohexyl)-1H-pyrimidine-6-thione (CID 106476308) is 2-(4-ethylcyclohexyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(4-ethylcyclohexyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(4-ethylcyclohexyl)-1H-pyrimidine-6-thione is CCC1CCC(c2nccc(=S)[nH]2)CC1.
What is the InChIKey of 2-(4-ethylcyclohexyl)-1H-pyrimidine-6-thione?
The InChIKey is BELHFMAVQQSNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-2-9-3-5-10(6-4-9)12-13-8-7-11(15)14-12/h7-10H,2-6H2,1H3,(H,13,14,15).
What are the key properties of 2-(4-ethylcyclohexyl)-1H-pyrimidine-6-thione?
2-(4-ethylcyclohexyl)-1H-pyrimidine-6-thione has a molecular weight of 222.36 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylcyclohexyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).