2-(azepan-1-ylsulfonylamino)-2-methylbutanethioamide

C11H23N3O2S2 — CID 61123091

IUPAC2-(azepan-1-ylsulfonylamino)-2-methylbutanethioamide
SMILESCCC(C)(NS(=O)(=O)N1CCCCCC1)C(N)=S
InChIInChI=1S/C11H23N3O2S2/c1-3-11(2,10(12)17)13-18(15,16)14-8-6-4-5-7-9-14/h13H,3-9H2,1-2H3,(H2,12,17)
InChIKeyGFPZPYCTVQMCHE-UHFFFAOYSA-N
MW293.46 g/mol
LogP1.15
Rot. Bonds5

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

2-(azepan-1-ylsulfonylamino)-2-methylbutanethioamide (PubChem CID 61123091) has the molecular formula C11H23N3O2S2 and a molecular weight of 293.46 g/mol. Its IUPAC name is 2-(azepan-1-ylsulfonylamino)-2-methylbutanethioamide.

Molecular Properties

Compound Name2-(azepan-1-ylsulfonylamino)-2-methylbutanethioamide
PubChem CID61123091
Molecular FormulaC11H23N3O2S2
Molecular Weight293.46 g/mol
Exact Mass293.12
IUPAC Name2-(azepan-1-ylsulfonylamino)-2-methylbutanethioamide
SMILESCCC(C)(NS(=O)(=O)N1CCCCCC1)C(N)=S
InChIInChI=1S/C11H23N3O2S2/c1-3-11(2,10(12)17)13-18(15,16)14-8-6-4-5-7-9-14/h13H,3-9H2,1-2H3,(H2,12,17)
InChIKeyGFPZPYCTVQMCHE-UHFFFAOYSA-N
XLogP1.15
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 51.15
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-(2-amino-2-ethylbutyl)azepane-1-sulfonamide
CID 86814102
3-[Azepan-1-ylsulfonyl(methyl)amino]propanethioamide
CID 28785107
N-tert-butylazepane-1-sulfonamide
CID 31065077
3-[Azepan-1-ylsulfonyl(ethyl)amino]-2-methylpropanethioamide
CID 54988017
3-[Azepan-1-ylsulfonyl(methyl)amino]-2-methylpropanethioamide
CID 54991726
3-[Azepan-1-ylsulfonyl(ethyl)amino]propanethioamide
CID 54992492
3-[Azepan-1-ylsulfonyl(propan-2-yl)amino]propanethioamide
CID 54998097
2-(Azepan-1-ylsulfonylamino)-2-methylpropanethioamide
CID 61119256
1-(Azepan-1-ylsulfonylamino)cyclopentane-1-carbothioamide
CID 61122266
1-(Azepan-1-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61122666
1-(Azepan-1-ylsulfonylamino)cycloheptane-1-carbothioamide
CID 61122676
2-(Diethylsulfamoylamino)-2-methylbutanethioamide
CID 61122681

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylsulfonylamino)-2-methylbutanethioamide?
The IUPAC name of 2-(azepan-1-ylsulfonylamino)-2-methylbutanethioamide (CID 61123091) is 2-(azepan-1-ylsulfonylamino)-2-methylbutanethioamide.
What is the SMILES notation for 2-(azepan-1-ylsulfonylamino)-2-methylbutanethioamide?
The canonical SMILES for 2-(azepan-1-ylsulfonylamino)-2-methylbutanethioamide is CCC(C)(NS(=O)(=O)N1CCCCCC1)C(N)=S.
What is the InChIKey of 2-(azepan-1-ylsulfonylamino)-2-methylbutanethioamide?
The InChIKey is GFPZPYCTVQMCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2S2/c1-3-11(2,10(12)17)13-18(15,16)14-8-6-4-5-7-9-14/h13H,3-9H2,1-2H3,(H2,12,17).
What are the key properties of 2-(azepan-1-ylsulfonylamino)-2-methylbutanethioamide?
2-(azepan-1-ylsulfonylamino)-2-methylbutanethioamide has a molecular weight of 293.46 g/mol, XLogP of 1.15, 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-methylbutanethioamide is sourced from PubChem (CID 61123091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).