4-methyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide

C12H23N3O2S2 — CID 61123275

IUPAC4-methyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
SMILESCC1CCC(NS(=O)(=O)N2CCCC2)(C(N)=S)CC1
InChIInChI=1S/C12H23N3O2S2/c1-10-4-6-12(7-5-10,11(13)18)14-19(16,17)15-8-2-3-9-15/h10,14H,2-9H2,1H3,(H2,13,18)
InChIKeyWGEVTIMMJGBLBV-UHFFFAOYSA-N
MW305.47 g/mol
LogP1.15
Rot. Bonds4

About 4-methyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide

4-methyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide (PubChem CID 61123275) has the molecular formula C12H23N3O2S2 and a molecular weight of 305.47 g/mol. Its IUPAC name is 4-methyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name4-methyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
PubChem CID61123275
Molecular FormulaC12H23N3O2S2
Molecular Weight305.47 g/mol
Exact Mass305.12
IUPAC Name4-methyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
SMILESCC1CCC(NS(=O)(=O)N2CCCC2)(C(N)=S)CC1
InChIInChI=1S/C12H23N3O2S2/c1-10-4-6-12(7-5-10,11(13)18)14-19(16,17)15-8-2-3-9-15/h10,14H,2-9H2,1H3,(H2,13,18)
InChIKeyWGEVTIMMJGBLBV-UHFFFAOYSA-N
XLogP1.15
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 51.15
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-(ethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
CID 61122472
N-[1-(hydroxymethyl)-4-methylcyclohexyl]pyrrolidine-1-sulfonamide
CID 62526516
N-[1-(aminomethyl)-4-methylcyclohexyl]pyrrolidine-1-sulfonamide
CID 28940696
1-[(4-methylpiperidin-1-yl)sulfonylamino]cycloheptane-1-carboxylic acid
CID 43163334
N-[1-(hydroxymethyl)-4-methylcyclohexyl]azepane-1-sulfonamide
CID 62526694
1-(cyclohexylmethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
CID 61453926
methyl 2-[(1-carbamothioyl-4-methylcyclohexyl)sulfamoyl]propanoate
CID 61458577
1-(benzenesulfonamido)-4-methylcyclohexane-1-carbothioamide
CID 61124071
methyl 1-[(4-methylpiperidin-1-yl)sulfonylamino]cyclohexane-1-carboxylate
CID 43053414
1-(piperidin-1-ylsulfonylamino)cyclobutane-1-carboxylic acid
CID 81164218
1-[(3-fluorophenyl)sulfonylamino]-4-methylcyclohexane-1-carbothioamide
CID 61122276

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide?
The IUPAC name of 4-methyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide (CID 61123275) is 4-methyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide.
What is the SMILES notation for 4-methyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide?
The canonical SMILES for 4-methyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide is CC1CCC(NS(=O)(=O)N2CCCC2)(C(N)=S)CC1.
What is the InChIKey of 4-methyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide?
The InChIKey is WGEVTIMMJGBLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S2/c1-10-4-6-12(7-5-10,11(13)18)14-19(16,17)15-8-2-3-9-15/h10,14H,2-9H2,1H3,(H2,13,18).
What are the key properties of 4-methyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide?
4-methyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide has a molecular weight of 305.47 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide is sourced from PubChem (CID 61123275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).