1-(butylsulfonylamino)-4-methylcyclohexane-1-carbothioamide

C12H24N2O2S2 — CID 61122277

IUPAC1-(butylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
SMILESCCCCS(=O)(=O)NC1(C(N)=S)CCC(C)CC1
InChIInChI=1S/C12H24N2O2S2/c1-3-4-9-18(15,16)14-12(11(13)17)7-5-10(2)6-8-12/h10,14H,3-9H2,1-2H3,(H2,13,17)
InChIKeyWVQXOOFPAISGLZ-UHFFFAOYSA-N
MW292.47 g/mol
LogP1.94
Rot. Bonds6

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

1-(butylsulfonylamino)-4-methylcyclohexane-1-carbothioamide (PubChem CID 61122277) has the molecular formula C12H24N2O2S2 and a molecular weight of 292.47 g/mol. Its IUPAC name is 1-(butylsulfonylamino)-4-methylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-(butylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
PubChem CID61122277
Molecular FormulaC12H24N2O2S2
Molecular Weight292.47 g/mol
Exact Mass292.13
IUPAC Name1-(butylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
SMILESCCCCS(=O)(=O)NC1(C(N)=S)CCC(C)CC1
InChIInChI=1S/C12H24N2O2S2/c1-3-4-9-18(15,16)14-12(11(13)17)7-5-10(2)6-8-12/h10,14H,3-9H2,1-2H3,(H2,13,17)
InChIKeyWVQXOOFPAISGLZ-UHFFFAOYSA-N
XLogP1.94
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 51.94
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
1-(4,4,4-Trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide
CID 83058633
1-(1-aminocyclohexyl)-N-tert-butylmethanesulfonamide
CID 71057835
(S)-N-[1-(aminomethyl)-4-methylcyclohexyl]-2-methylpropane-2-sulfinamide;sulfur dioxide
CID 161006568
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-ethylcyclohexyl]ethanesulfonamide
CID 28940762
N-[1-(aminomethyl)-4-ethylcyclohexyl]butane-1-sulfonamide
CID 28940764
N-[1-(aminomethyl)-4-ethylcyclohexyl]propane-1-sulfonamide
CID 28940768

Frequently Asked Questions

What is the IUPAC name of 1-(butylsulfonylamino)-4-methylcyclohexane-1-carbothioamide?
The IUPAC name of 1-(butylsulfonylamino)-4-methylcyclohexane-1-carbothioamide (CID 61122277) is 1-(butylsulfonylamino)-4-methylcyclohexane-1-carbothioamide.
What is the SMILES notation for 1-(butylsulfonylamino)-4-methylcyclohexane-1-carbothioamide?
The canonical SMILES for 1-(butylsulfonylamino)-4-methylcyclohexane-1-carbothioamide is CCCCS(=O)(=O)NC1(C(N)=S)CCC(C)CC1.
What is the InChIKey of 1-(butylsulfonylamino)-4-methylcyclohexane-1-carbothioamide?
The InChIKey is WVQXOOFPAISGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S2/c1-3-4-9-18(15,16)14-12(11(13)17)7-5-10(2)6-8-12/h10,14H,3-9H2,1-2H3,(H2,13,17).
What are the key properties of 1-(butylsulfonylamino)-4-methylcyclohexane-1-carbothioamide?
1-(butylsulfonylamino)-4-methylcyclohexane-1-carbothioamide has a molecular weight of 292.47 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylsulfonylamino)-4-methylcyclohexane-1-carbothioamide is sourced from PubChem (CID 61122277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).