2-[2-(2-bromophenyl)sulfanylethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

C17H23BrN2S — CID 79578175

IUPAC2-[2-(2-bromophenyl)sulfanylethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCCC1CCSc1ccccc1Br
InChIInChI=1S/C17H23BrN2S/c1-13(2)20-17(12-19)10-5-6-14(17)9-11-21-16-8-4-3-7-15(16)18/h3-4,7-8,13-14,20H,5-6,9-11H2,1-2H3
InChIKeyXTZJTXZGWISMIZ-UHFFFAOYSA-N
MW367.36 g/mol
LogP4.99
Rot. Bonds6

About 2-[2-(2-bromophenyl)sulfanylethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

2-[2-(2-bromophenyl)sulfanylethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (PubChem CID 79578175) has the molecular formula C17H23BrN2S and a molecular weight of 367.36 g/mol. Its IUPAC name is 2-[2-(2-bromophenyl)sulfanylethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-[2-(2-bromophenyl)sulfanylethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
PubChem CID79578175
Molecular FormulaC17H23BrN2S
Molecular Weight367.36 g/mol
Exact Mass366.08
IUPAC Name2-[2-(2-bromophenyl)sulfanylethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCCC1CCSc1ccccc1Br
InChIInChI=1S/C17H23BrN2S/c1-13(2)20-17(12-19)10-5-6-14(17)9-11-21-16-8-4-3-7-15(16)18/h3-4,7-8,13-14,20H,5-6,9-11H2,1-2H3
InChIKeyXTZJTXZGWISMIZ-UHFFFAOYSA-N
XLogP4.99
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79577540
2-(2-phenylsulfanylethyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79575836
1-(cyclopropylamino)-2-[2-(2-fluorophenyl)sulfanylethyl]cyclopentane-1-carbonitrile
CID 79577380
2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79576841
2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79576433
2-[2-(oxan-4-ylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79576846
2-[2-(3-bromophenyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79577847
2-[2-(2-methylsulfonylethylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79576591
2-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carbonitrile
CID 79577396
[2-[2-(2-methylphenyl)sulfanylethyl]-1-(propan-2-ylamino)cyclopentyl]methanol
CID 79587304
2-(2-bromophenyl)sulfanylethylcyclooctane
CID 155054934
1-amino-2-[2-(2-fluorophenyl)sulfanylethyl]cyclopentane-1-carbonitrile
CID 79578023

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromophenyl)sulfanylethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 2-[2-(2-bromophenyl)sulfanylethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (CID 79578175) is 2-[2-(2-bromophenyl)sulfanylethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 2-[2-(2-bromophenyl)sulfanylethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 2-[2-(2-bromophenyl)sulfanylethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is CC(C)NC1(C#N)CCCC1CCSc1ccccc1Br.
What is the InChIKey of 2-[2-(2-bromophenyl)sulfanylethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The InChIKey is XTZJTXZGWISMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2S/c1-13(2)20-17(12-19)10-5-6-14(17)9-11-21-16-8-4-3-7-15(16)18/h3-4,7-8,13-14,20H,5-6,9-11H2,1-2H3.
What are the key properties of 2-[2-(2-bromophenyl)sulfanylethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
2-[2-(2-bromophenyl)sulfanylethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile has a molecular weight of 367.36 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromophenyl)sulfanylethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79578175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).