4-ethyl-1-(2-methylpropylsulfamoylamino)cyclohexane-1-carbothioamide

C13H27N3O2S2 — CID 114815218

IUPAC4-ethyl-1-(2-methylpropylsulfamoylamino)cyclohexane-1-carbothioamide
SMILESCCC1CCC(NS(=O)(=O)NCC(C)C)(C(N)=S)CC1
InChIInChI=1S/C13H27N3O2S2/c1-4-11-5-7-13(8-6-11,12(14)19)16-20(17,18)15-9-10(2)3/h10-11,15-16H,4-9H2,1-3H3,(H2,14,19)
InChIKeyGXWWYRVMALXLDX-UHFFFAOYSA-N
MW321.51 g/mol
LogP1.69
Rot. Bonds7

About 4-ethyl-1-(2-methylpropylsulfamoylamino)cyclohexane-1-carbothioamide

4-ethyl-1-(2-methylpropylsulfamoylamino)cyclohexane-1-carbothioamide (PubChem CID 114815218) has the molecular formula C13H27N3O2S2 and a molecular weight of 321.51 g/mol. Its IUPAC name is 4-ethyl-1-(2-methylpropylsulfamoylamino)cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name4-ethyl-1-(2-methylpropylsulfamoylamino)cyclohexane-1-carbothioamide
PubChem CID114815218
Molecular FormulaC13H27N3O2S2
Molecular Weight321.51 g/mol
Exact Mass321.15
IUPAC Name4-ethyl-1-(2-methylpropylsulfamoylamino)cyclohexane-1-carbothioamide
SMILESCCC1CCC(NS(=O)(=O)NCC(C)C)(C(N)=S)CC1
InChIInChI=1S/C13H27N3O2S2/c1-4-11-5-7-13(8-6-11,12(14)19)16-20(17,18)15-9-10(2)3/h10-11,15-16H,4-9H2,1-3H3,(H2,14,19)
InChIKeyGXWWYRVMALXLDX-UHFFFAOYSA-N
XLogP1.69
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 51.69
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

4-ethyl-1-(propylsulfamoylamino)cyclohexane-1-carbothioamide
CID 114808155
1-(tert-butylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide
CID 114808157
4-methyl-1-(2-methylpropylsulfamoylamino)cyclohexane-1-carboximidamide
CID 114816893
1-(2-ethoxyethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide
CID 63245615
1-(ethylsulfamoylamino)cycloheptane-1-carbothioamide
CID 114808160
1-(ethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
CID 61122472
1-(cyclohexylmethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
CID 61453926
1-methyl-4-(propylsulfamoylamino)piperidine-4-carbothioamide
CID 114808190
N-(1-carbamothioyl-4-ethylcyclohexyl)-4-methylthiophene-3-carboxamide
CID 79802020
1-(cyclopropylsulfamoylamino)cyclooctane-1-carbothioamide
CID 114808198
4-methyl-1-(sulfamoylamino)cyclohexane-1-carbothioamide
CID 114959147
N-(1-carbamothioyl-4-ethylcyclohexyl)-2-methoxy-2-methylpropanamide
CID 103020316

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(2-methylpropylsulfamoylamino)cyclohexane-1-carbothioamide?
The IUPAC name of 4-ethyl-1-(2-methylpropylsulfamoylamino)cyclohexane-1-carbothioamide (CID 114815218) is 4-ethyl-1-(2-methylpropylsulfamoylamino)cyclohexane-1-carbothioamide.
What is the SMILES notation for 4-ethyl-1-(2-methylpropylsulfamoylamino)cyclohexane-1-carbothioamide?
The canonical SMILES for 4-ethyl-1-(2-methylpropylsulfamoylamino)cyclohexane-1-carbothioamide is CCC1CCC(NS(=O)(=O)NCC(C)C)(C(N)=S)CC1.
What is the InChIKey of 4-ethyl-1-(2-methylpropylsulfamoylamino)cyclohexane-1-carbothioamide?
The InChIKey is GXWWYRVMALXLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S2/c1-4-11-5-7-13(8-6-11,12(14)19)16-20(17,18)15-9-10(2)3/h10-11,15-16H,4-9H2,1-3H3,(H2,14,19).
What are the key properties of 4-ethyl-1-(2-methylpropylsulfamoylamino)cyclohexane-1-carbothioamide?
4-ethyl-1-(2-methylpropylsulfamoylamino)cyclohexane-1-carbothioamide has a molecular weight of 321.51 g/mol, XLogP of 1.69, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(2-methylpropylsulfamoylamino)cyclohexane-1-carbothioamide is sourced from PubChem (CID 114815218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).