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

C12H24N2O3S2 — CID 55014023

IUPAC4-ethyl-1-(2-methoxyethylsulfonylamino)cyclohexane-1-carbothioamide
SMILESCCC1CCC(NS(=O)(=O)CCOC)(C(N)=S)CC1
InChIInChI=1S/C12H24N2O3S2/c1-3-10-4-6-12(7-5-10,11(13)18)14-19(15,16)9-8-17-2/h10,14H,3-9H2,1-2H3,(H2,13,18)
InChIKeyZONXHQWPGPPTQQ-UHFFFAOYSA-N
MW308.47 g/mol
LogP1.18
Rot. Bonds7

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

4-ethyl-1-(2-methoxyethylsulfonylamino)cyclohexane-1-carbothioamide (PubChem CID 55014023) has the molecular formula C12H24N2O3S2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 4-ethyl-1-(2-methoxyethylsulfonylamino)cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name4-ethyl-1-(2-methoxyethylsulfonylamino)cyclohexane-1-carbothioamide
PubChem CID55014023
Molecular FormulaC12H24N2O3S2
Molecular Weight308.47 g/mol
Exact Mass308.12
IUPAC Name4-ethyl-1-(2-methoxyethylsulfonylamino)cyclohexane-1-carbothioamide
SMILESCCC1CCC(NS(=O)(=O)CCOC)(C(N)=S)CC1
InChIInChI=1S/C12H24N2O3S2/c1-3-10-4-6-12(7-5-10,11(13)18)14-19(15,16)9-8-17-2/h10,14H,3-9H2,1-2H3,(H2,13,18)
InChIKeyZONXHQWPGPPTQQ-UHFFFAOYSA-N
XLogP1.18
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(2-methoxyethylsulfonylamino)cyclohexane-1-carbothioamide?
The IUPAC name of 4-ethyl-1-(2-methoxyethylsulfonylamino)cyclohexane-1-carbothioamide (CID 55014023) is 4-ethyl-1-(2-methoxyethylsulfonylamino)cyclohexane-1-carbothioamide.
What is the SMILES notation for 4-ethyl-1-(2-methoxyethylsulfonylamino)cyclohexane-1-carbothioamide?
The canonical SMILES for 4-ethyl-1-(2-methoxyethylsulfonylamino)cyclohexane-1-carbothioamide is CCC1CCC(NS(=O)(=O)CCOC)(C(N)=S)CC1.
What is the InChIKey of 4-ethyl-1-(2-methoxyethylsulfonylamino)cyclohexane-1-carbothioamide?
The InChIKey is ZONXHQWPGPPTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S2/c1-3-10-4-6-12(7-5-10,11(13)18)14-19(15,16)9-8-17-2/h10,14H,3-9H2,1-2H3,(H2,13,18).
What are the key properties of 4-ethyl-1-(2-methoxyethylsulfonylamino)cyclohexane-1-carbothioamide?
4-ethyl-1-(2-methoxyethylsulfonylamino)cyclohexane-1-carbothioamide has a molecular weight of 308.47 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(2-methoxyethylsulfonylamino)cyclohexane-1-carbothioamide is sourced from PubChem (CID 55014023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).