4-(2-methylbutan-2-yl)-2-(1-methylimidazol-2-yl)sulfanylcyclohexane-1-carbonitrile

C16H25N3S — CID 43292981

IUPAC4-(2-methylbutan-2-yl)-2-(1-methylimidazol-2-yl)sulfanylcyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(Sc2nccn2C)C1
InChIInChI=1S/C16H25N3S/c1-5-16(2,3)13-7-6-12(11-17)14(10-13)20-15-18-8-9-19(15)4/h8-9,12-14H,5-7,10H2,1-4H3
InChIKeyPAGUBADCNJILRK-UHFFFAOYSA-N
MW291.46 g/mol
LogP4.26
Rot. Bonds4

About 4-(2-methylbutan-2-yl)-2-(1-methylimidazol-2-yl)sulfanylcyclohexane-1-carbonitrile

4-(2-methylbutan-2-yl)-2-(1-methylimidazol-2-yl)sulfanylcyclohexane-1-carbonitrile (PubChem CID 43292981) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)-2-(1-methylimidazol-2-yl)sulfanylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(2-methylbutan-2-yl)-2-(1-methylimidazol-2-yl)sulfanylcyclohexane-1-carbonitrile
PubChem CID43292981
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name4-(2-methylbutan-2-yl)-2-(1-methylimidazol-2-yl)sulfanylcyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(Sc2nccn2C)C1
InChIInChI=1S/C16H25N3S/c1-5-16(2,3)13-7-6-12(11-17)14(10-13)20-15-18-8-9-19(15)4/h8-9,12-14H,5-7,10H2,1-4H3
InChIKeyPAGUBADCNJILRK-UHFFFAOYSA-N
XLogP4.26
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-yl)-2-(1-methylimidazol-2-yl)sulfanylcyclohexane-1-carbonitrile?
The IUPAC name of 4-(2-methylbutan-2-yl)-2-(1-methylimidazol-2-yl)sulfanylcyclohexane-1-carbonitrile (CID 43292981) is 4-(2-methylbutan-2-yl)-2-(1-methylimidazol-2-yl)sulfanylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(2-methylbutan-2-yl)-2-(1-methylimidazol-2-yl)sulfanylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-(2-methylbutan-2-yl)-2-(1-methylimidazol-2-yl)sulfanylcyclohexane-1-carbonitrile is CCC(C)(C)C1CCC(C#N)C(Sc2nccn2C)C1.
What is the InChIKey of 4-(2-methylbutan-2-yl)-2-(1-methylimidazol-2-yl)sulfanylcyclohexane-1-carbonitrile?
The InChIKey is PAGUBADCNJILRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-5-16(2,3)13-7-6-12(11-17)14(10-13)20-15-18-8-9-19(15)4/h8-9,12-14H,5-7,10H2,1-4H3.
What are the key properties of 4-(2-methylbutan-2-yl)-2-(1-methylimidazol-2-yl)sulfanylcyclohexane-1-carbonitrile?
4-(2-methylbutan-2-yl)-2-(1-methylimidazol-2-yl)sulfanylcyclohexane-1-carbonitrile has a molecular weight of 291.46 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yl)-2-(1-methylimidazol-2-yl)sulfanylcyclohexane-1-carbonitrile is sourced from PubChem (CID 43292981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).