3-(3-bromophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile

C16H21BrN2S — CID 79636562

IUPAC3-(3-bromophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCCC(Sc2cccc(Br)c2)C1
InChIInChI=1S/C16H21BrN2S/c1-12(2)19-16(11-18)8-4-7-15(10-16)20-14-6-3-5-13(17)9-14/h3,5-6,9,12,15,19H,4,7-8,10H2,1-2H3
InChIKeyZEGVUXGOPRCPMS-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.74
Rot. Bonds4

About 3-(3-bromophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile

3-(3-bromophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (PubChem CID 79636562) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is 3-(3-bromophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(3-bromophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
PubChem CID79636562
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC Name3-(3-bromophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCCC(Sc2cccc(Br)c2)C1
InChIInChI=1S/C16H21BrN2S/c1-12(2)19-16(11-18)8-4-7-15(10-16)20-14-6-3-5-13(17)9-14/h3,5-6,9,12,15,19H,4,7-8,10H2,1-2H3
InChIKeyZEGVUXGOPRCPMS-UHFFFAOYSA-N
XLogP4.74
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile
CID 79649989
3-(3-bromophenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxamide
CID 79654347
3-(2,5-dichlorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79627261
1-(propan-2-ylamino)-3-(4-propan-2-ylphenyl)sulfanylcyclopentane-1-carbonitrile
CID 79644862
3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79634675
3-[(3-methylphenyl)methylsulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79628656
3-cyclopentylsulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636871
3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636334
3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79649828
3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(ethylamino)cyclohexane-1-carbonitrile
CID 79626442
3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636012
1-(propan-2-ylamino)-3-propylsulfanylcyclohexane-1-carbonitrile
CID 79637084

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-(3-bromophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (CID 79636562) is 3-(3-bromophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(3-bromophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-(3-bromophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is CC(C)NC1(C#N)CCCC(Sc2cccc(Br)c2)C1.
What is the InChIKey of 3-(3-bromophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The InChIKey is ZEGVUXGOPRCPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-12(2)19-16(11-18)8-4-7-15(10-16)20-14-6-3-5-13(17)9-14/h3,5-6,9,12,15,19H,4,7-8,10H2,1-2H3.
What are the key properties of 3-(3-bromophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
3-(3-bromophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile has a molecular weight of 353.33 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79636562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).