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

C13H25N3O2S2 — CID 61122475

IUPAC4-ethyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
SMILESCCC1CCC(NS(=O)(=O)N2CCCC2)(C(N)=S)CC1
InChIInChI=1S/C13H25N3O2S2/c1-2-11-5-7-13(8-6-11,12(14)19)15-20(17,18)16-9-3-4-10-16/h11,15H,2-10H2,1H3,(H2,14,19)
InChIKeyAEZUUUSVXZJSSJ-UHFFFAOYSA-N
MW319.50 g/mol
LogP1.54
Rot. Bonds5

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

4-ethyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide (PubChem CID 61122475) has the molecular formula C13H25N3O2S2 and a molecular weight of 319.50 g/mol. Its IUPAC name is 4-ethyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name4-ethyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
PubChem CID61122475
Molecular FormulaC13H25N3O2S2
Molecular Weight319.50 g/mol
Exact Mass319.14
IUPAC Name4-ethyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
SMILESCCC1CCC(NS(=O)(=O)N2CCCC2)(C(N)=S)CC1
InChIInChI=1S/C13H25N3O2S2/c1-2-11-5-7-13(8-6-11,12(14)19)15-20(17,18)16-9-3-4-10-16/h11,15H,2-10H2,1H3,(H2,14,19)
InChIKeyAEZUUUSVXZJSSJ-UHFFFAOYSA-N
XLogP1.54
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 51.54
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

N-[1-(aminomethyl)-4-methylcyclohexyl]pyrrolidine-1-sulfonamide
CID 28940696
N-[1-(aminomethyl)-4-ethylcyclohexyl]pyrrolidine-1-sulfonamide
CID 28940736
1-(Diethylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide
CID 61122082
4-Ethyl-1-(piperidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61122278
1-(Pyrrolidin-1-ylsulfonylamino)cycloheptane-1-carbothioamide
CID 61122283
1-(Pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61122468
1-(Dimethylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide
CID 61122674
2-Cyclohexyl-2-(pyrrolidin-1-ylsulfonylamino)ethanethioamide
CID 61122697
1-(1,1-Dioxo-1,2-thiazolidin-2-yl)-4-methylcyclohexane-1-carbothioamide
CID 61122924
1-(1,1-Dioxo-1,2-thiazolidin-2-yl)-4-ethylcyclohexane-1-carbothioamide
CID 61122925
1-(Diethylsulfamoylamino)-4-methylcyclohexane-1-carbothioamide
CID 61123080
4-Methyl-1-(piperidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61123081

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide?
The IUPAC name of 4-ethyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide (CID 61122475) is 4-ethyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide.
What is the SMILES notation for 4-ethyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide?
The canonical SMILES for 4-ethyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide is CCC1CCC(NS(=O)(=O)N2CCCC2)(C(N)=S)CC1.
What is the InChIKey of 4-ethyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide?
The InChIKey is AEZUUUSVXZJSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S2/c1-2-11-5-7-13(8-6-11,12(14)19)15-20(17,18)16-9-3-4-10-16/h11,15H,2-10H2,1H3,(H2,14,19).
What are the key properties of 4-ethyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide?
4-ethyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide has a molecular weight of 319.50 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide is sourced from PubChem (CID 61122475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).