1-(ethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide

C10H20N2O2S2 — CID 61122472

IUPAC1-(ethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
SMILESCCS(=O)(=O)NC1(C(N)=S)CCC(C)CC1
InChIInChI=1S/C10H20N2O2S2/c1-3-16(13,14)12-10(9(11)15)6-4-8(2)5-7-10/h8,12H,3-7H2,1-2H3,(H2,11,15)
InChIKeyLIECWINLYPIAGA-UHFFFAOYSA-N
MW264.42 g/mol
LogP1.16
Rot. Bonds4

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

1-(ethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide (PubChem CID 61122472) has the molecular formula C10H20N2O2S2 and a molecular weight of 264.42 g/mol. Its IUPAC name is 1-(ethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-(ethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
PubChem CID61122472
Molecular FormulaC10H20N2O2S2
Molecular Weight264.42 g/mol
Exact Mass264.10
IUPAC Name1-(ethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
SMILESCCS(=O)(=O)NC1(C(N)=S)CCC(C)CC1
InChIInChI=1S/C10H20N2O2S2/c1-3-16(13,14)12-10(9(11)15)6-4-8(2)5-7-10/h8,12H,3-7H2,1-2H3,(H2,11,15)
InChIKeyLIECWINLYPIAGA-UHFFFAOYSA-N
XLogP1.16
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 51.16
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

4-methyl-1-(sulfamoylamino)cyclohexane-1-carbothioamide
CID 114959147
1-(cyclohexylmethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
CID 61453926
4-methyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61123275
4-methyl-1-(propylsulfonylamino)cyclohexane-1-carboxylic acid
CID 43163311
methyl 2-[(1-carbamothioyl-4-methylcyclohexyl)sulfamoyl]propanoate
CID 61458577
1-(benzenesulfonamido)-4-methylcyclohexane-1-carbothioamide
CID 61124071
N-[1-(hydroxymethyl)-4-methylcyclohexyl]ethanesulfonamide
CID 62526005
1-(2-ethoxyethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide
CID 63245615
N-(1-carbamothioyl-4-methylcyclohexyl)-2-ethylbutanamide
CID 61119748
3-(1-carbamothioyl-4-methylcyclohexyl)-1,1-diethylurea
CID 79161664
1-(cyclopropylmethylsulfonylamino)-4-methylcyclohexane-1-carboxylic acid
CID 64987307
1-[(3-fluorophenyl)sulfonylamino]-4-methylcyclohexane-1-carbothioamide
CID 61122276

Frequently Asked Questions

What is the IUPAC name of 1-(ethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide?
The IUPAC name of 1-(ethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide (CID 61122472) is 1-(ethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide.
What is the SMILES notation for 1-(ethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide?
The canonical SMILES for 1-(ethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide is CCS(=O)(=O)NC1(C(N)=S)CCC(C)CC1.
What is the InChIKey of 1-(ethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide?
The InChIKey is LIECWINLYPIAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2S2/c1-3-16(13,14)12-10(9(11)15)6-4-8(2)5-7-10/h8,12H,3-7H2,1-2H3,(H2,11,15).
What are the key properties of 1-(ethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide?
1-(ethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide has a molecular weight of 264.42 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide is sourced from PubChem (CID 61122472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).