1-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile

C13H22N2OS — CID 79636237

IUPAC1-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile
SMILESCOCCSC1CCCC(C#N)(NC2CC2)C1
InChIInChI=1S/C13H22N2OS/c1-16-7-8-17-12-3-2-6-13(9-12,10-14)15-11-4-5-11/h11-12,15H,2-9H2,1H3
InChIKeyZZQSRJRGWAWXCO-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.32
Rot. Bonds6

About 1-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile

1-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile (PubChem CID 79636237) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile
PubChem CID79636237
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name1-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile
SMILESCOCCSC1CCCC(C#N)(NC2CC2)C1
InChIInChI=1S/C13H22N2OS/c1-16-7-8-17-12-3-2-6-13(9-12,10-14)15-11-4-5-11/h11-12,15H,2-9H2,1H3
InChIKeyZZQSRJRGWAWXCO-UHFFFAOYSA-N
XLogP2.32
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxyethylsulfanyl)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79636236
1-(cyclopropylamino)-3-(2-methylpropylsulfanyl)cyclohexane-1-carbonitrile
CID 79636467
1-(cyclopropylamino)-3-(3-methoxypropoxy)cyclohexane-1-carbonitrile
CID 79625448
1-(cyclopropylamino)-3-[2-(2-methoxyethoxy)ethoxy]cyclohexane-1-carbonitrile
CID 104564891
1-(propan-2-ylamino)-3-propylsulfanylcyclohexane-1-carbonitrile
CID 79637084
3-(3-hydroxypropylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile
CID 79636335
methyl 1-(cyclopropylamino)-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate
CID 79634851
1-(cyclopropylamino)-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxamide
CID 79635892
1-(cyclopropylamino)-3-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carbonitrile
CID 79625232
2-[3-cyano-3-(cyclopropylamino)cyclopentyl]sulfanyl-N-ethylacetamide
CID 114234311
1-(cyclopropylamino)-3-(3-methylcyclohexyl)sulfanylcyclopentane-1-carbonitrile
CID 79650149
1-(cyclopropylamino)-3-(3-methylcyclohexyl)oxycyclohexane-1-carbonitrile
CID 79625528

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile (CID 79636237) is 1-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile is COCCSC1CCCC(C#N)(NC2CC2)C1.
What is the InChIKey of 1-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile?
The InChIKey is ZZQSRJRGWAWXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-16-7-8-17-12-3-2-6-13(9-12,10-14)15-11-4-5-11/h11-12,15H,2-9H2,1H3.
What are the key properties of 1-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile?
1-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile has a molecular weight of 254.40 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79636237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).