2-[2-(3-bromophenyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile

C17H23BrN2S — CID 79577847

IUPAC2-[2-(3-bromophenyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile
SMILESCCCNC1(C#N)CCCC1CCSc1cccc(Br)c1
InChIInChI=1S/C17H23BrN2S/c1-2-10-20-17(13-19)9-4-5-14(17)8-11-21-16-7-3-6-15(18)12-16/h3,6-7,12,14,20H,2,4-5,8-11H2,1H3
InChIKeyHIUJXSBDDCLYAO-UHFFFAOYSA-N
MW367.36 g/mol
LogP4.99
Rot. Bonds7

About 2-[2-(3-bromophenyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile

2-[2-(3-bromophenyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile (PubChem CID 79577847) has the molecular formula C17H23BrN2S and a molecular weight of 367.36 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile
PubChem CID79577847
Molecular FormulaC17H23BrN2S
Molecular Weight367.36 g/mol
Exact Mass366.08
IUPAC Name2-[2-(3-bromophenyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile
SMILESCCCNC1(C#N)CCCC1CCSc1cccc(Br)c1
InChIInChI=1S/C17H23BrN2S/c1-2-10-20-17(13-19)9-4-5-14(17)8-11-21-16-7-3-6-15(18)12-16/h3,6-7,12,14,20H,2,4-5,8-11H2,1H3
InChIKeyHIUJXSBDDCLYAO-UHFFFAOYSA-N
XLogP4.99
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(propylamino)-2-(2-propylsulfanylethyl)cyclopentane-1-carbonitrile
CID 79577245
2-(2-phenylsulfanylethyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79575836
1-(propylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentane-1-carbonitrile
CID 79576829
methyl 2-[2-(3-bromophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylate
CID 79555805
2-[2-(3-methylbutan-2-ylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 107755012
1-amino-2-[2-(3-bromophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid
CID 79583326
2-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79578195
2-[2-(4-methylphenoxy)ethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79576518
2-[2-(2-bromophenyl)sulfanylethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79578175
2-[2-(5-methylpyrazol-1-yl)ethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79572695
2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79577878
2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79577540

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 2-[2-(3-bromophenyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile (CID 79577847) is 2-[2-(3-bromophenyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 2-[2-(3-bromophenyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 2-[2-(3-bromophenyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile is CCCNC1(C#N)CCCC1CCSc1cccc(Br)c1.
What is the InChIKey of 2-[2-(3-bromophenyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile?
The InChIKey is HIUJXSBDDCLYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2S/c1-2-10-20-17(13-19)9-4-5-14(17)8-11-21-16-7-3-6-15(18)12-16/h3,6-7,12,14,20H,2,4-5,8-11H2,1H3.
What are the key properties of 2-[2-(3-bromophenyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile?
2-[2-(3-bromophenyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile has a molecular weight of 367.36 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79577847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).