3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

C18H27N3S — CID 8821799

IUPAC3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
SMILESCCC(C)(C)C1CCC(/N=C/C(C#N)c2nc(C)cs2)CC1
InChIInChI=1S/C18H27N3S/c1-5-18(3,4)15-6-8-16(9-7-15)20-11-14(10-19)17-21-13(2)12-22-17/h11-12,14-16H,5-9H2,1-4H3/b20-11+
InChIKeyVHRYJHFYFJAPMF-RGVLZGJSSA-N
MW317.50 g/mol
LogP5.12
Rot. Bonds5

About 3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (PubChem CID 8821799) has the molecular formula C18H27N3S and a molecular weight of 317.50 g/mol. Its IUPAC name is 3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.

Molecular Properties

Compound Name3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
PubChem CID8821799
Molecular FormulaC18H27N3S
Molecular Weight317.50 g/mol
Exact Mass317.19
IUPAC Name3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
SMILESCCC(C)(C)C1CCC(/N=C/C(C#N)c2nc(C)cs2)CC1
InChIInChI=1S/C18H27N3S/c1-5-18(3,4)15-6-8-16(9-7-15)20-11-14(10-19)17-21-13(2)12-22-17/h11-12,14-16H,5-9H2,1-4H3/b20-11+
InChIKeyVHRYJHFYFJAPMF-RGVLZGJSSA-N
XLogP5.12
TPSA49.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.50
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The IUPAC name of 3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (CID 8821799) is 3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.
What is the SMILES notation for 3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The canonical SMILES for 3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is CCC(C)(C)C1CCC(/N=C/C(C#N)c2nc(C)cs2)CC1.
What is the InChIKey of 3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The InChIKey is VHRYJHFYFJAPMF-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H27N3S/c1-5-18(3,4)15-6-8-16(9-7-15)20-11-14(10-19)17-21-13(2)12-22-17/h11-12,14-16H,5-9H2,1-4H3/b20-11+.
What are the key properties of 3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile has a molecular weight of 317.50 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is sourced from PubChem (CID 8821799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).