3-butan-2-ylsulfanyl-1-(propylamino)cyclopentane-1-carbonitrile

C13H24N2S — CID 79650293

IUPAC3-butan-2-ylsulfanyl-1-(propylamino)cyclopentane-1-carbonitrile
SMILESCCCNC1(C#N)CCC(SC(C)CC)C1
InChIInChI=1S/C13H24N2S/c1-4-8-15-13(10-14)7-6-12(9-13)16-11(3)5-2/h11-12,15H,4-9H2,1-3H3
InChIKeyJFRIEXZLRSOWIW-UHFFFAOYSA-N
MW240.42 g/mol
LogP3.33
Rot. Bonds6

About 3-butan-2-ylsulfanyl-1-(propylamino)cyclopentane-1-carbonitrile

3-butan-2-ylsulfanyl-1-(propylamino)cyclopentane-1-carbonitrile (PubChem CID 79650293) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 3-butan-2-ylsulfanyl-1-(propylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-butan-2-ylsulfanyl-1-(propylamino)cyclopentane-1-carbonitrile
PubChem CID79650293
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name3-butan-2-ylsulfanyl-1-(propylamino)cyclopentane-1-carbonitrile
SMILESCCCNC1(C#N)CCC(SC(C)CC)C1
InChIInChI=1S/C13H24N2S/c1-4-8-15-13(10-14)7-6-12(9-13)16-11(3)5-2/h11-12,15H,4-9H2,1-3H3
InChIKeyJFRIEXZLRSOWIW-UHFFFAOYSA-N
XLogP3.33
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(ethylamino)-3-(3-methylbutan-2-ylsulfanyl)cyclopentane-1-carbonitrile
CID 107754976
1-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)cyclopentane-1-carbonitrile
CID 79650156
3-methyl-1-(propylamino)cyclopentane-1-carbonitrile
CID 64500336
3-[methyl(3-methylbutan-2-yl)amino]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79639252
3-(4-butan-2-ylpiperazin-1-yl)-1-(propylamino)cyclopentane-1-carbonitrile
CID 79639447
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(propylamino)cyclopentane-1-carbonitrile
CID 79649908
1-(propylamino)cyclopropane-1-carbonitrile
CID 103439401
3-(3-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 107771668
3-(2-methoxyethylsulfanyl)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79636236
3-[bis(cyclopropylmethyl)amino]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79639512
1-(propylamino)-3-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile
CID 79636245
3-[methyl(2-propan-2-yloxyethyl)amino]-1-(propylamino)cyclopentane-1-carbonitrile
CID 81061361

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylsulfanyl-1-(propylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 3-butan-2-ylsulfanyl-1-(propylamino)cyclopentane-1-carbonitrile (CID 79650293) is 3-butan-2-ylsulfanyl-1-(propylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-butan-2-ylsulfanyl-1-(propylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 3-butan-2-ylsulfanyl-1-(propylamino)cyclopentane-1-carbonitrile is CCCNC1(C#N)CCC(SC(C)CC)C1.
What is the InChIKey of 3-butan-2-ylsulfanyl-1-(propylamino)cyclopentane-1-carbonitrile?
The InChIKey is JFRIEXZLRSOWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-4-8-15-13(10-14)7-6-12(9-13)16-11(3)5-2/h11-12,15H,4-9H2,1-3H3.
What are the key properties of 3-butan-2-ylsulfanyl-1-(propylamino)cyclopentane-1-carbonitrile?
3-butan-2-ylsulfanyl-1-(propylamino)cyclopentane-1-carbonitrile has a molecular weight of 240.42 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylsulfanyl-1-(propylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79650293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).