4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbonitrile

C13H23N3S — CID 107912191

IUPAC4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbonitrile
SMILESCSC1(C#N)CCN(CCN2CCCC2)CC1
InChIInChI=1S/C13H23N3S/c1-17-13(12-14)4-8-16(9-5-13)11-10-15-6-2-3-7-15/h2-11H2,1H3
InChIKeyNULCXTNGSGSIMW-UHFFFAOYSA-N
MW253.41 g/mol
LogP1.80
Rot. Bonds4

About 4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbonitrile

4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbonitrile (PubChem CID 107912191) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbonitrile
PubChem CID107912191
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbonitrile
SMILESCSC1(C#N)CCN(CCN2CCCC2)CC1
InChIInChI=1S/C13H23N3S/c1-17-13(12-14)4-8-16(9-5-13)11-10-15-6-2-3-7-15/h2-11H2,1H3
InChIKeyNULCXTNGSGSIMW-UHFFFAOYSA-N
XLogP1.80
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(dimethylamino)propyl]-4-methylsulfanylpiperidine-4-carbonitrile
CID 114525358
1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile
CID 105403433
1-(2-cyclobutylacetyl)-4-methylsulfanylpiperidine-4-carbonitrile
CID 103163605
2-[2-[(4-cyano-4-methylsulfanylpiperidin-1-yl)methyl]phenyl]acetic acid
CID 115462352
4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbothioamide
CID 114015105
1-(2-pyrrolidin-1-ylethyl)pyrrolidine
CID 11062806
1-heptanoyl-4-methylsulfanylpiperidine-4-carbonitrile
CID 114752733
1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile
CID 66360403
4-(dimethylamino)-1-propylazepane-4-carbonitrile
CID 65077380
1-[2-(azetidin-1-yl)ethyl]azetidine
CID 130845040
1-(2-fluoroethyl)-4-methylpiperidine-4-carbonitrile
CID 103993957
4,4-dimethyl-1-propylazocane;ethane
CID 144928952

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbonitrile?
The IUPAC name of 4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbonitrile (CID 107912191) is 4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbonitrile?
The canonical SMILES for 4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbonitrile is CSC1(C#N)CCN(CCN2CCCC2)CC1.
What is the InChIKey of 4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbonitrile?
The InChIKey is NULCXTNGSGSIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-17-13(12-14)4-8-16(9-5-13)11-10-15-6-2-3-7-15/h2-11H2,1H3.
What are the key properties of 4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbonitrile?
4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbonitrile has a molecular weight of 253.41 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbonitrile is sourced from PubChem (CID 107912191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).