3-(2-ethylcyclohexyl)-4-propan-2-yl-1H-imidazole-2-thione

C14H24N2S — CID 64862782

IUPAC3-(2-ethylcyclohexyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCCC1CCCCC1n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C14H24N2S/c1-4-11-7-5-6-8-12(11)16-13(10(2)3)9-15-14(16)17/h9-12H,4-8H2,1-3H3,(H,15,17)
InChIKeyBFECDQYMCCSRJS-UHFFFAOYSA-N
MW252.43 g/mol
LogP4.81
Rot. Bonds3

About 3-(2-ethylcyclohexyl)-4-propan-2-yl-1H-imidazole-2-thione

3-(2-ethylcyclohexyl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64862782) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is 3-(2-ethylcyclohexyl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-ethylcyclohexyl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64862782
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC Name3-(2-ethylcyclohexyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCCC1CCCCC1n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C14H24N2S/c1-4-11-7-5-6-8-12(11)16-13(10(2)3)9-15-14(16)17/h9-12H,4-8H2,1-3H3,(H,15,17)
InChIKeyBFECDQYMCCSRJS-UHFFFAOYSA-N
XLogP4.81
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 54.81
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 3-(2-ethylcyclohexyl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(2-ethylcyclohexyl)-4-propan-2-yl-1H-imidazole-2-thione (CID 64862782) is 3-(2-ethylcyclohexyl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-ethylcyclohexyl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-ethylcyclohexyl)-4-propan-2-yl-1H-imidazole-2-thione is CCC1CCCCC1n1c(C(C)C)c[nH]c1=S.
What is the InChIKey of 3-(2-ethylcyclohexyl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is BFECDQYMCCSRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-4-11-7-5-6-8-12(11)16-13(10(2)3)9-15-14(16)17/h9-12H,4-8H2,1-3H3,(H,15,17).
What are the key properties of 3-(2-ethylcyclohexyl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(2-ethylcyclohexyl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 252.43 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylcyclohexyl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64862782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).