4-cyclohexylsulfanyl-2-(ethylamino)butanenitrile

C12H22N2S — CID 63054263

IUPAC4-cyclohexylsulfanyl-2-(ethylamino)butanenitrile
SMILESCCNC(C#N)CCSC1CCCCC1
InChIInChI=1S/C12H22N2S/c1-2-14-11(10-13)8-9-15-12-6-4-3-5-7-12/h11-12,14H,2-9H2,1H3
InChIKeyTWIGWPQQMTURBP-UHFFFAOYSA-N
MW226.39 g/mol
LogP2.94
Rot. Bonds6

About 4-cyclohexylsulfanyl-2-(ethylamino)butanenitrile

4-cyclohexylsulfanyl-2-(ethylamino)butanenitrile (PubChem CID 63054263) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 4-cyclohexylsulfanyl-2-(ethylamino)butanenitrile.

Molecular Properties

Compound Name4-cyclohexylsulfanyl-2-(ethylamino)butanenitrile
PubChem CID63054263
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name4-cyclohexylsulfanyl-2-(ethylamino)butanenitrile
SMILESCCNC(C#N)CCSC1CCCCC1
InChIInChI=1S/C12H22N2S/c1-2-14-11(10-13)8-9-15-12-6-4-3-5-7-12/h11-12,14H,2-9H2,1H3
InChIKeyTWIGWPQQMTURBP-UHFFFAOYSA-N
XLogP2.94
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(ethylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile
CID 79327003
2-amino-4-cyclopentylsulfanylbutanenitrile
CID 63115329
N-(2-cyclohexylsulfanylethyl)pentan-3-amine
CID 62580088
1-cyclopentylsulfanyl-N-ethylbutan-2-amine
CID 64628616
N-(2-cyclopentylsulfanylethyl)pentan-2-amine
CID 63115660
2-(ethylamino)-4-(2-ethylpiperidin-1-yl)butanenitrile
CID 63029460
2-(methylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile
CID 79326892
2-(ethylamino)-4-(2-methylpyrrolidin-1-yl)butanenitrile
CID 63028079
2-(ethylamino)-4-(3-methylpiperidin-1-yl)butanenitrile
CID 63029058
ethylsulfanylcyclohexane;hydrate
CID 154657680
propylsulfanylcyclopentane
CID 534899
4-(3,4-dimethylpyrrolidin-1-yl)-2-(ethylamino)butanenitrile
CID 79183421

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylsulfanyl-2-(ethylamino)butanenitrile?
The IUPAC name of 4-cyclohexylsulfanyl-2-(ethylamino)butanenitrile (CID 63054263) is 4-cyclohexylsulfanyl-2-(ethylamino)butanenitrile.
What is the SMILES notation for 4-cyclohexylsulfanyl-2-(ethylamino)butanenitrile?
The canonical SMILES for 4-cyclohexylsulfanyl-2-(ethylamino)butanenitrile is CCNC(C#N)CCSC1CCCCC1.
What is the InChIKey of 4-cyclohexylsulfanyl-2-(ethylamino)butanenitrile?
The InChIKey is TWIGWPQQMTURBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-2-14-11(10-13)8-9-15-12-6-4-3-5-7-12/h11-12,14H,2-9H2,1H3.
What are the key properties of 4-cyclohexylsulfanyl-2-(ethylamino)butanenitrile?
4-cyclohexylsulfanyl-2-(ethylamino)butanenitrile has a molecular weight of 226.39 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylsulfanyl-2-(ethylamino)butanenitrile is sourced from PubChem (CID 63054263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).