1-(diethylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide

C13H27N3O2S2 — CID 61122082

IUPAC1-(diethylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide
SMILESCCC1CCC(NS(=O)(=O)N(CC)CC)(C(N)=S)CC1
InChIInChI=1S/C13H27N3O2S2/c1-4-11-7-9-13(10-8-11,12(14)19)15-20(17,18)16(5-2)6-3/h11,15H,4-10H2,1-3H3,(H2,14,19)
InChIKeyGRZBSAKXTIOIRJ-UHFFFAOYSA-N
MW321.51 g/mol
LogP1.79
Rot. Bonds7

About 1-(diethylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide

1-(diethylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide (PubChem CID 61122082) has the molecular formula C13H27N3O2S2 and a molecular weight of 321.51 g/mol. Its IUPAC name is 1-(diethylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-(diethylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide
PubChem CID61122082
Molecular FormulaC13H27N3O2S2
Molecular Weight321.51 g/mol
Exact Mass321.15
IUPAC Name1-(diethylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide
SMILESCCC1CCC(NS(=O)(=O)N(CC)CC)(C(N)=S)CC1
InChIInChI=1S/C13H27N3O2S2/c1-4-11-7-9-13(10-8-11,12(14)19)15-20(17,18)16(5-2)6-3/h11,15H,4-10H2,1-3H3,(H2,14,19)
InChIKeyGRZBSAKXTIOIRJ-UHFFFAOYSA-N
XLogP1.79
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 51.79
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-Ethyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide
CID 114808153
1-(Aminomethyl)-1-(diethylsulfamoylamino)-4-methylcyclohexane
CID 28940706
1-(Aminomethyl)-1-(dimethylsulfamoylamino)-4-ethylcyclohexane
CID 28940726
1-(Aminomethyl)-1-(diethylsulfamoylamino)-4-ethylcyclohexane
CID 28940746
1-[[Methyl(propan-2-yl)sulfamoyl]amino]cyclohexane-1-carbothioamide
CID 54947201
1-(Diethylsulfamoylamino)cyclohexane-1-carbothioamide
CID 61122078
1-[(4-Methylpiperidin-1-yl)sulfonylamino]cyclohexane-1-carbothioamide
CID 61122274
4-Ethyl-1-(piperidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61122278
1-[(4-Methylpiperidin-1-yl)sulfonylamino]cycloheptane-1-carbothioamide
CID 61122281
2-Cyclohexyl-2-(diethylsulfamoylamino)ethanethioamide
CID 61122304
4-Ethyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61122475
1-[(3-Methylpiperidin-1-yl)sulfonylamino]cyclohexane-1-carbothioamide
CID 61122667

Frequently Asked Questions

What is the IUPAC name of 1-(diethylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide?
The IUPAC name of 1-(diethylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide (CID 61122082) is 1-(diethylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide.
What is the SMILES notation for 1-(diethylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide?
The canonical SMILES for 1-(diethylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide is CCC1CCC(NS(=O)(=O)N(CC)CC)(C(N)=S)CC1.
What is the InChIKey of 1-(diethylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide?
The InChIKey is GRZBSAKXTIOIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S2/c1-4-11-7-9-13(10-8-11,12(14)19)15-20(17,18)16(5-2)6-3/h11,15H,4-10H2,1-3H3,(H2,14,19).
What are the key properties of 1-(diethylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide?
1-(diethylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide has a molecular weight of 321.51 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide is sourced from PubChem (CID 61122082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).