[(1-cyano-3-methylcyclohexyl)amino] 2-oxoimidazolidine-1-carbodithioate

C12H18N4OS2 — CID 11208754

IUPAC[(1-cyano-3-methylcyclohexyl)amino] 2-oxoimidazolidine-1-carbodithioate
SMILESCC1CCCC(C#N)(NSC(=S)N2CCNC2=O)C1
InChIInChI=1S/C12H18N4OS2/c1-9-3-2-4-12(7-9,8-13)15-19-11(18)16-6-5-14-10(16)17/h9,15H,2-7H2,1H3,(H,14,17)
InChIKeyYPBGAVZYYWWUNN-UHFFFAOYSA-N
MW298.44 g/mol
LogP2.01
Rot. Bonds2

About [(1-cyano-3-methylcyclohexyl)amino] 2-oxoimidazolidine-1-carbodithioate

[(1-cyano-3-methylcyclohexyl)amino] 2-oxoimidazolidine-1-carbodithioate (PubChem CID 11208754) has the molecular formula C12H18N4OS2 and a molecular weight of 298.44 g/mol. Its IUPAC name is [(1-cyano-3-methylcyclohexyl)amino] 2-oxoimidazolidine-1-carbodithioate.

Molecular Properties

Compound Name[(1-cyano-3-methylcyclohexyl)amino] 2-oxoimidazolidine-1-carbodithioate
PubChem CID11208754
Molecular FormulaC12H18N4OS2
Molecular Weight298.44 g/mol
Exact Mass298.09
IUPAC Name[(1-cyano-3-methylcyclohexyl)amino] 2-oxoimidazolidine-1-carbodithioate
SMILESCC1CCCC(C#N)(NSC(=S)N2CCNC2=O)C1
InChIInChI=1S/C12H18N4OS2/c1-9-3-2-4-12(7-9,8-13)15-19-11(18)16-6-5-14-10(16)17/h9,15H,2-7H2,1H3,(H,14,17)
InChIKeyYPBGAVZYYWWUNN-UHFFFAOYSA-N
XLogP2.01
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 43151562
3-methyl-1-(sulfanylamino)cyclohexane-1-carbonitrile
CID 155238451
3-methyl-1-(2-oxoimidazolidin-1-yl)cyclohexane-1-carboxylic acid
CID 61292826
1-(3-hydroxypropylamino)-3-methylcyclohexane-1-carbonitrile
CID 62586972
1-[1-(aminomethyl)-3-methylcyclohexyl]imidazolidin-2-one
CID 63763914
1-[1-(hydroxymethyl)-3-methylcyclohexyl]-1,3-diazinan-2-one
CID 104549525
1-[(1-hydroxy-3-methylcyclohexyl)methyl]imidazolidin-2-one
CID 115370735
1-tert-butyl-N-(1-cyano-3-methylcyclohexyl)pyrazole-4-carboxamide
CID 56791718
(1S)-N-[(1S,3R)-1-cyano-3-methylcyclohexyl]cyclohex-3-ene-1-carboxamide
CID 100850431
4-methyl-1-(methylamino)cycloheptane-1-carbonitrile
CID 65085150
N-[(1S,3S)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide
CID 99628826
N-[(1R,3R)-1-cyano-3-methylcyclohexyl]-4-methoxybenzenesulfonamide
CID 99628823

Frequently Asked Questions

What is the IUPAC name of [(1-cyano-3-methylcyclohexyl)amino] 2-oxoimidazolidine-1-carbodithioate?
The IUPAC name of [(1-cyano-3-methylcyclohexyl)amino] 2-oxoimidazolidine-1-carbodithioate (CID 11208754) is [(1-cyano-3-methylcyclohexyl)amino] 2-oxoimidazolidine-1-carbodithioate.
What is the SMILES notation for [(1-cyano-3-methylcyclohexyl)amino] 2-oxoimidazolidine-1-carbodithioate?
The canonical SMILES for [(1-cyano-3-methylcyclohexyl)amino] 2-oxoimidazolidine-1-carbodithioate is CC1CCCC(C#N)(NSC(=S)N2CCNC2=O)C1.
What is the InChIKey of [(1-cyano-3-methylcyclohexyl)amino] 2-oxoimidazolidine-1-carbodithioate?
The InChIKey is YPBGAVZYYWWUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS2/c1-9-3-2-4-12(7-9,8-13)15-19-11(18)16-6-5-14-10(16)17/h9,15H,2-7H2,1H3,(H,14,17).
What are the key properties of [(1-cyano-3-methylcyclohexyl)amino] 2-oxoimidazolidine-1-carbodithioate?
[(1-cyano-3-methylcyclohexyl)amino] 2-oxoimidazolidine-1-carbodithioate has a molecular weight of 298.44 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-cyano-3-methylcyclohexyl)amino] 2-oxoimidazolidine-1-carbodithioate is sourced from PubChem (CID 11208754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).