1-amino-4-(methylsulfanylmethyl)cyclohexane-1-carbonitrile

C9H16N2S — CID 130762628

IUPAC1-amino-4-(methylsulfanylmethyl)cyclohexane-1-carbonitrile
SMILESCSCC1CCC(N)(C#N)CC1
InChIInChI=1S/C9H16N2S/c1-12-6-8-2-4-9(11,7-10)5-3-8/h8H,2-6,11H2,1H3
InChIKeyHPNYAUSIJDMPMN-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.76
Rot. Bonds2

About 1-amino-4-(methylsulfanylmethyl)cyclohexane-1-carbonitrile

1-amino-4-(methylsulfanylmethyl)cyclohexane-1-carbonitrile (PubChem CID 130762628) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 1-amino-4-(methylsulfanylmethyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-amino-4-(methylsulfanylmethyl)cyclohexane-1-carbonitrile
PubChem CID130762628
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name1-amino-4-(methylsulfanylmethyl)cyclohexane-1-carbonitrile
SMILESCSCC1CCC(N)(C#N)CC1
InChIInChI=1S/C9H16N2S/c1-12-6-8-2-4-9(11,7-10)5-3-8/h8H,2-6,11H2,1H3
InChIKeyHPNYAUSIJDMPMN-UHFFFAOYSA-N
XLogP1.76
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-difluoro-4-(methylsulfanylmethyl)cyclohexane
CID 134254896
1-amino-3,4-dimethylcyclohexane-1-carbonitrile
CID 64745262
4-amino-4-cyano-N-(cyclopentylmethyl)-N-methylcyclohexane-1-carboxamide
CID 115151311
4-amino-4-cyano-N-ethyl-N-methylcyclohexane-1-carboxamide
CID 115151274
methylsulfanylmethylcyclohexane;propane
CID 90890228
1-amino-4-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]cyclohexane-1-carbonitrile
CID 117039576
1-amino-4-[methyl-(1-methylpiperidin-3-yl)amino]cyclohexane-1-carbonitrile
CID 117039527
3-amino-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonitrile
CID 171936484
trans-(1R,3S)-1-amino-3-methylcyclohexane-1-carbonitrile
CID 30072442
1-amino-3-methoxycyclobutane-1-carbonitrile
CID 106822374
4-(4-acetylpiperazin-1-yl)-1-aminocyclohexane-1-carbonitrile
CID 117038162
1-amino-4-[2-(4-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile
CID 117039565

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(methylsulfanylmethyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-amino-4-(methylsulfanylmethyl)cyclohexane-1-carbonitrile (CID 130762628) is 1-amino-4-(methylsulfanylmethyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-amino-4-(methylsulfanylmethyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-amino-4-(methylsulfanylmethyl)cyclohexane-1-carbonitrile is CSCC1CCC(N)(C#N)CC1.
What is the InChIKey of 1-amino-4-(methylsulfanylmethyl)cyclohexane-1-carbonitrile?
The InChIKey is HPNYAUSIJDMPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-12-6-8-2-4-9(11,7-10)5-3-8/h8H,2-6,11H2,1H3.
What are the key properties of 1-amino-4-(methylsulfanylmethyl)cyclohexane-1-carbonitrile?
1-amino-4-(methylsulfanylmethyl)cyclohexane-1-carbonitrile has a molecular weight of 184.31 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(methylsulfanylmethyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 130762628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).