2-(azepan-1-ylsulfonylamino)-2-cyclohexylethanethioamide

C14H27N3O2S2 — CID 61122899

IUPAC2-(azepan-1-ylsulfonylamino)-2-cyclohexylethanethioamide
SMILESNC(=S)C(NS(=O)(=O)N1CCCCCC1)C1CCCCC1
InChIInChI=1S/C14H27N3O2S2/c15-14(20)13(12-8-4-3-5-9-12)16-21(18,19)17-10-6-1-2-7-11-17/h12-13,16H,1-11H2,(H2,15,20)
InChIKeyJYRMLVWCPOCRIZ-UHFFFAOYSA-N
MW333.52 g/mol
LogP1.93
Rot. Bonds5

About 2-(azepan-1-ylsulfonylamino)-2-cyclohexylethanethioamide

2-(azepan-1-ylsulfonylamino)-2-cyclohexylethanethioamide (PubChem CID 61122899) has the molecular formula C14H27N3O2S2 and a molecular weight of 333.52 g/mol. Its IUPAC name is 2-(azepan-1-ylsulfonylamino)-2-cyclohexylethanethioamide.

Molecular Properties

Compound Name2-(azepan-1-ylsulfonylamino)-2-cyclohexylethanethioamide
PubChem CID61122899
Molecular FormulaC14H27N3O2S2
Molecular Weight333.52 g/mol
Exact Mass333.15
IUPAC Name2-(azepan-1-ylsulfonylamino)-2-cyclohexylethanethioamide
SMILESNC(=S)C(NS(=O)(=O)N1CCCCCC1)C1CCCCC1
InChIInChI=1S/C14H27N3O2S2/c15-14(20)13(12-8-4-3-5-9-12)16-21(18,19)17-10-6-1-2-7-11-17/h12-13,16H,1-11H2,(H2,15,20)
InChIKeyJYRMLVWCPOCRIZ-UHFFFAOYSA-N
XLogP1.93
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 51.93
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-(3-cyclohexylpropyl)azepane-1-sulfonamide
CID 71896285
N-(2-ethylcyclohexyl)azepane-1-sulfonamide
CID 47030327
N-[(1S,2R)-2-ethylcyclohexyl]azepane-1-sulfonamide
CID 52291315
N-[(1S,2S)-2-ethylcyclohexyl]azepane-1-sulfonamide
CID 52291316
N-[(1R,2R)-2-ethylcyclohexyl]azepane-1-sulfonamide
CID 52291317
N-[(1R,2S)-2-ethylcyclohexyl]azepane-1-sulfonamide
CID 52291318
2-Cyclohexyl-2-(diethylsulfamoylamino)ethanethioamide
CID 61122304
2-Cyclohexyl-2-(piperidin-1-ylsulfonylamino)ethanethioamide
CID 61122498
2-Cyclohexyl-2-[(4-methylpiperidin-1-yl)sulfonylamino]ethanethioamide
CID 61122500
N-(2-amino-1-cyclohexylethyl)azepane-1-sulfonamide
CID 61122579
1-(Azepan-1-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61122666
2-Cyclohexyl-2-(pyrrolidin-1-ylsulfonylamino)ethanethioamide
CID 61122697

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylsulfonylamino)-2-cyclohexylethanethioamide?
The IUPAC name of 2-(azepan-1-ylsulfonylamino)-2-cyclohexylethanethioamide (CID 61122899) is 2-(azepan-1-ylsulfonylamino)-2-cyclohexylethanethioamide.
What is the SMILES notation for 2-(azepan-1-ylsulfonylamino)-2-cyclohexylethanethioamide?
The canonical SMILES for 2-(azepan-1-ylsulfonylamino)-2-cyclohexylethanethioamide is NC(=S)C(NS(=O)(=O)N1CCCCCC1)C1CCCCC1.
What is the InChIKey of 2-(azepan-1-ylsulfonylamino)-2-cyclohexylethanethioamide?
The InChIKey is JYRMLVWCPOCRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S2/c15-14(20)13(12-8-4-3-5-9-12)16-21(18,19)17-10-6-1-2-7-11-17/h12-13,16H,1-11H2,(H2,15,20).
What are the key properties of 2-(azepan-1-ylsulfonylamino)-2-cyclohexylethanethioamide?
2-(azepan-1-ylsulfonylamino)-2-cyclohexylethanethioamide has a molecular weight of 333.52 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylsulfonylamino)-2-cyclohexylethanethioamide is sourced from PubChem (CID 61122899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).