3-[(3-methylphenyl)methylsulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile

C18H26N2S — CID 79628656

IUPAC3-[(3-methylphenyl)methylsulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCc1cccc(CSC2CCCC(C#N)(NC(C)C)C2)c1
InChIInChI=1S/C18H26N2S/c1-14(2)20-18(13-19)9-5-8-17(11-18)21-12-16-7-4-6-15(3)10-16/h4,6-7,10,14,17,20H,5,8-9,11-12H2,1-3H3
InChIKeyLUWQZKJQDSEVSX-UHFFFAOYSA-N
MW302.49 g/mol
LogP4.43
Rot. Bonds5

About 3-[(3-methylphenyl)methylsulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile

3-[(3-methylphenyl)methylsulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (PubChem CID 79628656) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methylsulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-[(3-methylphenyl)methylsulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
PubChem CID79628656
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC Name3-[(3-methylphenyl)methylsulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCc1cccc(CSC2CCCC(C#N)(NC(C)C)C2)c1
InChIInChI=1S/C18H26N2S/c1-14(2)20-18(13-19)9-5-8-17(11-18)21-12-16-7-4-6-15(3)10-16/h4,6-7,10,14,17,20H,5,8-9,11-12H2,1-3H3
InChIKeyLUWQZKJQDSEVSX-UHFFFAOYSA-N
XLogP4.43
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzylsulfanyl-1-(propylamino)cyclohexane-1-carbonitrile
CID 79636241
3-(3-bromophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636562
1-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid
CID 79635876
3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636028
3-cyclopentylsulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636871
1-(ethylamino)-3-[(2-methylphenyl)methylsulfanyl]cyclohexane-1-carbonitrile
CID 79636099
3-(2,5-dichlorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79627261
3-[(3-methylphenyl)methylsulfanyl]piperidine
CID 62766415
3-(3-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 107755118
3-(2,4-dimethylphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile
CID 79627940
ethyl 1-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclopentane-1-carboxylate
CID 79646229
3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636334

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methylsulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-[(3-methylphenyl)methylsulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (CID 79628656) is 3-[(3-methylphenyl)methylsulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-[(3-methylphenyl)methylsulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-[(3-methylphenyl)methylsulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is Cc1cccc(CSC2CCCC(C#N)(NC(C)C)C2)c1.
What is the InChIKey of 3-[(3-methylphenyl)methylsulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The InChIKey is LUWQZKJQDSEVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-14(2)20-18(13-19)9-5-8-17(11-18)21-12-16-7-4-6-15(3)10-16/h4,6-7,10,14,17,20H,5,8-9,11-12H2,1-3H3.
What are the key properties of 3-[(3-methylphenyl)methylsulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
3-[(3-methylphenyl)methylsulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile has a molecular weight of 302.49 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)methylsulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79628656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).