2-[(5,5-dimethylthian-3-yl)amino]cyclopentane-1-carbonitrile

C13H22N2S — CID 79958647

IUPAC2-[(5,5-dimethylthian-3-yl)amino]cyclopentane-1-carbonitrile
SMILESCC1(C)CSCC(NC2CCCC2C#N)C1
InChIInChI=1S/C13H22N2S/c1-13(2)6-11(8-16-9-13)15-12-5-3-4-10(12)7-14/h10-12,15H,3-6,8-9H2,1-2H3
InChIKeyASBAFVGXFGXEKF-UHFFFAOYSA-N
MW238.40 g/mol
LogP2.80
Rot. Bonds2

About 2-[(5,5-dimethylthian-3-yl)amino]cyclopentane-1-carbonitrile

2-[(5,5-dimethylthian-3-yl)amino]cyclopentane-1-carbonitrile (PubChem CID 79958647) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 2-[(5,5-dimethylthian-3-yl)amino]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-[(5,5-dimethylthian-3-yl)amino]cyclopentane-1-carbonitrile
PubChem CID79958647
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name2-[(5,5-dimethylthian-3-yl)amino]cyclopentane-1-carbonitrile
SMILESCC1(C)CSCC(NC2CCCC2C#N)C1
InChIInChI=1S/C13H22N2S/c1-13(2)6-11(8-16-9-13)15-12-5-3-4-10(12)7-14/h10-12,15H,3-6,8-9H2,1-2H3
InChIKeyASBAFVGXFGXEKF-UHFFFAOYSA-N
XLogP2.80
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5,5-dimethyl-N-(2-methylcyclopentyl)thian-3-amine
CID 79958244
2-(cyclopentylamino)cyclopentane-1-carbonitrile
CID 62742199
N-(2-bicyclo[2.2.1]heptanyl)-5,5-dimethylthian-3-amine
CID 79958327
N-(5,5-dimethylthian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine
CID 79956040
N-(3-ethyl-2-methylcyclopentyl)-5,5-dimethylthian-3-amine
CID 79958329
N-(cyclobutylmethyl)-5,5-dimethylthian-3-amine
CID 79956232
2-[(3-propan-2-ylcyclohexyl)amino]cyclopentane-1-carbonitrile
CID 103917447
2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]cyclopentane-1-carbonitrile
CID 112634008
2-(oxepan-4-ylamino)cyclopentane-1-carbonitrile
CID 65078874
2-[(3,4-dimethylcyclohexyl)amino]cycloheptane-1-carbonitrile
CID 64741304
3-[(5,5-dimethylthian-3-yl)amino]pentanenitrile
CID 79958645
cis-(1S,2S)-2-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 94580452

Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethylthian-3-yl)amino]cyclopentane-1-carbonitrile?
The IUPAC name of 2-[(5,5-dimethylthian-3-yl)amino]cyclopentane-1-carbonitrile (CID 79958647) is 2-[(5,5-dimethylthian-3-yl)amino]cyclopentane-1-carbonitrile.
What is the SMILES notation for 2-[(5,5-dimethylthian-3-yl)amino]cyclopentane-1-carbonitrile?
The canonical SMILES for 2-[(5,5-dimethylthian-3-yl)amino]cyclopentane-1-carbonitrile is CC1(C)CSCC(NC2CCCC2C#N)C1.
What is the InChIKey of 2-[(5,5-dimethylthian-3-yl)amino]cyclopentane-1-carbonitrile?
The InChIKey is ASBAFVGXFGXEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-13(2)6-11(8-16-9-13)15-12-5-3-4-10(12)7-14/h10-12,15H,3-6,8-9H2,1-2H3.
What are the key properties of 2-[(5,5-dimethylthian-3-yl)amino]cyclopentane-1-carbonitrile?
2-[(5,5-dimethylthian-3-yl)amino]cyclopentane-1-carbonitrile has a molecular weight of 238.40 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethylthian-3-yl)amino]cyclopentane-1-carbonitrile is sourced from PubChem (CID 79958647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).