3-(2,5-dichlorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile

C16H20Cl2N2S — CID 79627261

IUPAC3-(2,5-dichlorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCCC(Sc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C16H20Cl2N2S/c1-11(2)20-16(10-19)7-3-4-13(9-16)21-15-8-12(17)5-6-14(15)18/h5-6,8,11,13,20H,3-4,7,9H2,1-2H3
InChIKeyZMQINPYBDISDSD-UHFFFAOYSA-N
MW343.32 g/mol
LogP5.29
Rot. Bonds4

About 3-(2,5-dichlorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile

3-(2,5-dichlorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (PubChem CID 79627261) has the molecular formula C16H20Cl2N2S and a molecular weight of 343.32 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
PubChem CID79627261
Molecular FormulaC16H20Cl2N2S
Molecular Weight343.32 g/mol
Exact Mass342.07
IUPAC Name3-(2,5-dichlorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCCC(Sc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C16H20Cl2N2S/c1-11(2)20-16(10-19)7-3-4-13(9-16)21-15-8-12(17)5-6-14(15)18/h5-6,8,11,13,20H,3-4,7,9H2,1-2H3
InChIKeyZMQINPYBDISDSD-UHFFFAOYSA-N
XLogP5.29
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.32
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636334
3-(3-bromophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636562
1-(propan-2-ylamino)-3-(4-propan-2-ylphenyl)sulfanylcyclopentane-1-carbonitrile
CID 79644862
3-cyclopentylsulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636871
methyl 1-amino-3-(2,5-dichlorophenyl)sulfanylcyclohexane-1-carboxylate
CID 79634625
3-[(3-methylphenyl)methylsulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79628656
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
3-(2,5-dichlorophenyl)sulfanyl-N-methylcyclohexan-1-amine
CID 64716531
3-(2,4-dimethylphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile
CID 79627940
3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79649828
3-methyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 43151562

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-(2,5-dichlorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (CID 79627261) is 3-(2,5-dichlorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(2,5-dichlorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-(2,5-dichlorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is CC(C)NC1(C#N)CCCC(Sc2cc(Cl)ccc2Cl)C1.
What is the InChIKey of 3-(2,5-dichlorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The InChIKey is ZMQINPYBDISDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2S/c1-11(2)20-16(10-19)7-3-4-13(9-16)21-15-8-12(17)5-6-14(15)18/h5-6,8,11,13,20H,3-4,7,9H2,1-2H3.
What are the key properties of 3-(2,5-dichlorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
3-(2,5-dichlorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile has a molecular weight of 343.32 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79627261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).