1-(dimethylsulfamoylamino)-4-methylcyclohexane-1-carbothioamide

C10H21N3O2S2 — CID 61123673

IUPAC1-(dimethylsulfamoylamino)-4-methylcyclohexane-1-carbothioamide
SMILESCC1CCC(NS(=O)(=O)N(C)C)(C(N)=S)CC1
InChIInChI=1S/C10H21N3O2S2/c1-8-4-6-10(7-5-8,9(11)16)12-17(14,15)13(2)3/h8,12H,4-7H2,1-3H3,(H2,11,16)
InChIKeyMPACTDWQCUQOKX-UHFFFAOYSA-N
MW279.43 g/mol
LogP0.62
Rot. Bonds4

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

1-(dimethylsulfamoylamino)-4-methylcyclohexane-1-carbothioamide (PubChem CID 61123673) has the molecular formula C10H21N3O2S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 1-(dimethylsulfamoylamino)-4-methylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-(dimethylsulfamoylamino)-4-methylcyclohexane-1-carbothioamide
PubChem CID61123673
Molecular FormulaC10H21N3O2S2
Molecular Weight279.43 g/mol
Exact Mass279.11
IUPAC Name1-(dimethylsulfamoylamino)-4-methylcyclohexane-1-carbothioamide
SMILESCC1CCC(NS(=O)(=O)N(C)C)(C(N)=S)CC1
InChIInChI=1S/C10H21N3O2S2/c1-8-4-6-10(7-5-8,9(11)16)12-17(14,15)13(2)3/h8,12H,4-7H2,1-3H3,(H2,11,16)
InChIKeyMPACTDWQCUQOKX-UHFFFAOYSA-N
XLogP0.62
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 50.62
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-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide
CID 114808147
1-(Aminomethyl)-1-(dimethylsulfamoylamino)-4-methylcyclohexane
CID 28940686
1-[[Methyl(propan-2-yl)sulfamoyl]amino]cyclohexane-1-carbothioamide
CID 54947201
1-(Diethylsulfamoylamino)cyclohexane-1-carbothioamide
CID 61122078
1-(Diethylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide
CID 61122082
1-[(4-Methylpiperidin-1-yl)sulfonylamino]cyclohexane-1-carbothioamide
CID 61122274
4-Methyl-1-(propylsulfonylamino)cyclohexane-1-carbothioamide
CID 61122275
1-(Butylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
CID 61122277
4-Ethyl-1-(piperidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61122278
2-Cyclohexyl-2-(diethylsulfamoylamino)ethanethioamide
CID 61122304
1-(Ethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
CID 61122472
4-Ethyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61122475

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylsulfamoylamino)-4-methylcyclohexane-1-carbothioamide?
The IUPAC name of 1-(dimethylsulfamoylamino)-4-methylcyclohexane-1-carbothioamide (CID 61123673) is 1-(dimethylsulfamoylamino)-4-methylcyclohexane-1-carbothioamide.
What is the SMILES notation for 1-(dimethylsulfamoylamino)-4-methylcyclohexane-1-carbothioamide?
The canonical SMILES for 1-(dimethylsulfamoylamino)-4-methylcyclohexane-1-carbothioamide is CC1CCC(NS(=O)(=O)N(C)C)(C(N)=S)CC1.
What is the InChIKey of 1-(dimethylsulfamoylamino)-4-methylcyclohexane-1-carbothioamide?
The InChIKey is MPACTDWQCUQOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2S2/c1-8-4-6-10(7-5-8,9(11)16)12-17(14,15)13(2)3/h8,12H,4-7H2,1-3H3,(H2,11,16).
What are the key properties of 1-(dimethylsulfamoylamino)-4-methylcyclohexane-1-carbothioamide?
1-(dimethylsulfamoylamino)-4-methylcyclohexane-1-carbothioamide has a molecular weight of 279.43 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylsulfamoylamino)-4-methylcyclohexane-1-carbothioamide is sourced from PubChem (CID 61123673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).