3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile

C16H19ClN2S — CID 114791563

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile
SMILESN#CC1(NC2CC2)CCC(SCc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H19ClN2S/c17-13-3-1-12(2-4-13)10-20-15-7-8-16(9-15,11-18)19-14-5-6-14/h1-4,14-15,19H,5-10H2
InChIKeyNHXZHRWIWISARJ-UHFFFAOYSA-N
MW306.86 g/mol
LogP4.14
Rot. Bonds5

About 3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile

3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile (PubChem CID 114791563) has the molecular formula C16H19ClN2S and a molecular weight of 306.86 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile
PubChem CID114791563
Molecular FormulaC16H19ClN2S
Molecular Weight306.86 g/mol
Exact Mass306.10
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile
SMILESN#CC1(NC2CC2)CCC(SCc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H19ClN2S/c17-13-3-1-12(2-4-13)10-20-15-7-8-16(9-15,11-18)19-14-5-6-14/h1-4,14-15,19H,5-10H2
InChIKeyNHXZHRWIWISARJ-UHFFFAOYSA-N
XLogP4.14
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.86
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile (CID 114791563) is 3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile is N#CC1(NC2CC2)CCC(SCc2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile?
The InChIKey is NHXZHRWIWISARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2S/c17-13-3-1-12(2-4-13)10-20-15-7-8-16(9-15,11-18)19-14-5-6-14/h1-4,14-15,19H,5-10H2.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile?
3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile has a molecular weight of 306.86 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 114791563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).