4-methyl-1-(sulfamoylamino)cyclohexane-1-carbothioamide

C8H17N3O2S2 — CID 114959147

IUPAC4-methyl-1-(sulfamoylamino)cyclohexane-1-carbothioamide
SMILESCC1CCC(NS(N)(=O)=O)(C(N)=S)CC1
InChIInChI=1S/C8H17N3O2S2/c1-6-2-4-8(5-3-6,7(9)14)11-15(10,12)13/h6,11H,2-5H2,1H3,(H2,9,14)(H2,10,12,13)
InChIKeyPRIJHAYMIGQFCK-UHFFFAOYSA-N
MW251.38 g/mol
LogP0.01
Rot. Bonds3

About 4-methyl-1-(sulfamoylamino)cyclohexane-1-carbothioamide

4-methyl-1-(sulfamoylamino)cyclohexane-1-carbothioamide (PubChem CID 114959147) has the molecular formula C8H17N3O2S2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 4-methyl-1-(sulfamoylamino)cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name4-methyl-1-(sulfamoylamino)cyclohexane-1-carbothioamide
PubChem CID114959147
Molecular FormulaC8H17N3O2S2
Molecular Weight251.38 g/mol
Exact Mass251.08
IUPAC Name4-methyl-1-(sulfamoylamino)cyclohexane-1-carbothioamide
SMILESCC1CCC(NS(N)(=O)=O)(C(N)=S)CC1
InChIInChI=1S/C8H17N3O2S2/c1-6-2-4-8(5-3-6,7(9)14)11-15(10,12)13/h6,11H,2-5H2,1H3,(H2,9,14)(H2,10,12,13)
InChIKeyPRIJHAYMIGQFCK-UHFFFAOYSA-N
XLogP0.01
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(ethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
CID 61122472
N'-hydroxy-4-methyl-1-(sulfamoylamino)cyclohexane-1-carboximidamide
CID 104985759
1-(sulfamoylamino)cyclopentane-1-carbothioamide
CID 114959145
4-methyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61123275
methyl 2-[(1-carbamothioyl-4-methylcyclohexyl)sulfamoyl]propanoate
CID 61458577
1-(cyclohexylmethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
CID 61453926
1-(benzenesulfonamido)-4-methylcyclohexane-1-carbothioamide
CID 61124071
1-[(3-fluorophenyl)sulfonylamino]-4-methylcyclohexane-1-carbothioamide
CID 61122276
3-(1-carbamothioyl-4-methylcyclohexyl)-1,1-diethylurea
CID 79161664
N-(1-carbamothioyl-4-methylcyclohexyl)-2-ethylbutanamide
CID 61119748
1-(methylsulfamoylamino)cyclohexane-1-carbothioamide
CID 114808143
1-(cyclohexylsulfonylamino)cyclooctane-1-carbothioamide
CID 61123572

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(sulfamoylamino)cyclohexane-1-carbothioamide?
The IUPAC name of 4-methyl-1-(sulfamoylamino)cyclohexane-1-carbothioamide (CID 114959147) is 4-methyl-1-(sulfamoylamino)cyclohexane-1-carbothioamide.
What is the SMILES notation for 4-methyl-1-(sulfamoylamino)cyclohexane-1-carbothioamide?
The canonical SMILES for 4-methyl-1-(sulfamoylamino)cyclohexane-1-carbothioamide is CC1CCC(NS(N)(=O)=O)(C(N)=S)CC1.
What is the InChIKey of 4-methyl-1-(sulfamoylamino)cyclohexane-1-carbothioamide?
The InChIKey is PRIJHAYMIGQFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2S2/c1-6-2-4-8(5-3-6,7(9)14)11-15(10,12)13/h6,11H,2-5H2,1H3,(H2,9,14)(H2,10,12,13).
What are the key properties of 4-methyl-1-(sulfamoylamino)cyclohexane-1-carbothioamide?
4-methyl-1-(sulfamoylamino)cyclohexane-1-carbothioamide has a molecular weight of 251.38 g/mol, XLogP of 0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(sulfamoylamino)cyclohexane-1-carbothioamide is sourced from PubChem (CID 114959147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).