3-methyl-1-(sulfanylamino)cyclohexane-1-carbonitrile

C8H14N2S — CID 155238451

IUPAC3-methyl-1-(sulfanylamino)cyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(NS)C1
InChIInChI=1S/C8H14N2S/c1-7-3-2-4-8(5-7,6-9)10-11/h7,10-11H,2-5H2,1H3
InChIKeyZLMOXEHRMCQXAC-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.89
Rot. Bonds1

About 3-methyl-1-(sulfanylamino)cyclohexane-1-carbonitrile

3-methyl-1-(sulfanylamino)cyclohexane-1-carbonitrile (PubChem CID 155238451) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 3-methyl-1-(sulfanylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-(sulfanylamino)cyclohexane-1-carbonitrile
PubChem CID155238451
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name3-methyl-1-(sulfanylamino)cyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(NS)C1
InChIInChI=1S/C8H14N2S/c1-7-3-2-4-8(5-7,6-9)10-11/h7,10-11H,2-5H2,1H3
InChIKeyZLMOXEHRMCQXAC-UHFFFAOYSA-N
XLogP1.89
TPSA35.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 43151562
1-(3-hydroxypropylamino)-3-methylcyclohexane-1-carbonitrile
CID 62586972
4-methyl-1-(methylamino)cycloheptane-1-carbonitrile
CID 65085150
1-(3-methoxyanilino)-3-methylcyclohexane-1-carbonitrile
CID 54887116
trans-(1R,3S)-1-amino-3-methylcyclohexane-1-carbonitrile
CID 30072442
(1S)-N-[(1S,3R)-1-cyano-3-methylcyclohexyl]cyclohex-3-ene-1-carboxamide
CID 100850431
N-[(1S,3S)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide
CID 99628826
N-[(1R,3R)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide
CID 99628823
N-(1-cyano-3-methylcyclohexyl)-4-methoxybenzenesulfonamide
CID 86799167
3-methyl-1-(propylamino)cyclopentane-1-carbonitrile
CID 64500336
1-(cyclopropylamino)-3-(3-methylcyclohexyl)oxycyclohexane-1-carbonitrile
CID 79625528
N-(1-cyano-3-methylcyclohexyl)-1-(2-fluorophenyl)methanesulfonamide
CID 86816584

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(sulfanylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-methyl-1-(sulfanylamino)cyclohexane-1-carbonitrile (CID 155238451) is 3-methyl-1-(sulfanylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-methyl-1-(sulfanylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-methyl-1-(sulfanylamino)cyclohexane-1-carbonitrile is CC1CCCC(C#N)(NS)C1.
What is the InChIKey of 3-methyl-1-(sulfanylamino)cyclohexane-1-carbonitrile?
The InChIKey is ZLMOXEHRMCQXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-7-3-2-4-8(5-7,6-9)10-11/h7,10-11H,2-5H2,1H3.
What are the key properties of 3-methyl-1-(sulfanylamino)cyclohexane-1-carbonitrile?
3-methyl-1-(sulfanylamino)cyclohexane-1-carbonitrile has a molecular weight of 170.28 g/mol, XLogP of 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(sulfanylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 155238451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).