1-(methanesulfonamido)-4-methylcyclohexane-1-carbothioamide

C9H18N2O2S2 — CID 61124073

IUPAC1-(methanesulfonamido)-4-methylcyclohexane-1-carbothioamide
SMILESCC1CCC(NS(C)(=O)=O)(C(N)=S)CC1
InChIInChI=1S/C9H18N2O2S2/c1-7-3-5-9(6-4-7,8(10)14)11-15(2,12)13/h7,11H,3-6H2,1-2H3,(H2,10,14)
InChIKeyBLTCMDPFDLETPY-UHFFFAOYSA-N
MW250.39 g/mol
LogP0.77
Rot. Bonds3

About 1-(methanesulfonamido)-4-methylcyclohexane-1-carbothioamide

1-(methanesulfonamido)-4-methylcyclohexane-1-carbothioamide (PubChem CID 61124073) has the molecular formula C9H18N2O2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is 1-(methanesulfonamido)-4-methylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-(methanesulfonamido)-4-methylcyclohexane-1-carbothioamide
PubChem CID61124073
Molecular FormulaC9H18N2O2S2
Molecular Weight250.39 g/mol
Exact Mass250.08
IUPAC Name1-(methanesulfonamido)-4-methylcyclohexane-1-carbothioamide
SMILESCC1CCC(NS(C)(=O)=O)(C(N)=S)CC1
InChIInChI=1S/C9H18N2O2S2/c1-7-3-5-9(6-4-7,8(10)14)11-15(2,12)13/h7,11H,3-6H2,1-2H3,(H2,10,14)
InChIKeyBLTCMDPFDLETPY-UHFFFAOYSA-N
XLogP0.77
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(Difluoromethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
CID 61122873
1-(Difluoromethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide
CID 61125069
4-Methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide
CID 83048428
N-methylsulfonylcyclohexanecarbothioamide
CID 91348073
(S)-N-[1-(aminomethyl)-4-methylcyclohexyl]-2-methylpropane-2-sulfinamide;sulfur dioxide
CID 161006568
N-(1,4-dimethylcyclohexyl)methanesulfonamide
CID 12384634
N-[1-(aminomethyl)-4-methylcyclohexyl]ethanesulfonamide
CID 28940716
N-[1-(aminomethyl)-4-methylcyclohexyl]butane-1-sulfonamide
CID 28940718
N-[1-(aminomethyl)-4-methylcyclohexyl]propane-1-sulfonamide
CID 28940720
N-[1-(aminomethyl)-4-methylcyclohexyl]methanesulfonamide
CID 28940724
2-(Cyclohexylmethylsulfonylamino)-2-methylbutanethioamide
CID 54947105
2-(Cyclohexylmethylsulfonylamino)-2-methylpropanethioamide
CID 54947890

Frequently Asked Questions

What is the IUPAC name of 1-(methanesulfonamido)-4-methylcyclohexane-1-carbothioamide?
The IUPAC name of 1-(methanesulfonamido)-4-methylcyclohexane-1-carbothioamide (CID 61124073) is 1-(methanesulfonamido)-4-methylcyclohexane-1-carbothioamide.
What is the SMILES notation for 1-(methanesulfonamido)-4-methylcyclohexane-1-carbothioamide?
The canonical SMILES for 1-(methanesulfonamido)-4-methylcyclohexane-1-carbothioamide is CC1CCC(NS(C)(=O)=O)(C(N)=S)CC1.
What is the InChIKey of 1-(methanesulfonamido)-4-methylcyclohexane-1-carbothioamide?
The InChIKey is BLTCMDPFDLETPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S2/c1-7-3-5-9(6-4-7,8(10)14)11-15(2,12)13/h7,11H,3-6H2,1-2H3,(H2,10,14).
What are the key properties of 1-(methanesulfonamido)-4-methylcyclohexane-1-carbothioamide?
1-(methanesulfonamido)-4-methylcyclohexane-1-carbothioamide has a molecular weight of 250.39 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methanesulfonamido)-4-methylcyclohexane-1-carbothioamide is sourced from PubChem (CID 61124073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).