2-(azepan-1-ylsulfonylamino)-2-ethylbutanethioamide

C12H25N3O2S2 — CID 61124883

IUPAC2-(azepan-1-ylsulfonylamino)-2-ethylbutanethioamide
SMILESCCC(CC)(NS(=O)(=O)N1CCCCCC1)C(N)=S
InChIInChI=1S/C12H25N3O2S2/c1-3-12(4-2,11(13)18)14-19(16,17)15-9-7-5-6-8-10-15/h14H,3-10H2,1-2H3,(H2,13,18)
InChIKeyKXSYNSIRAPNXCI-UHFFFAOYSA-N
MW307.49 g/mol
LogP1.54
Rot. Bonds6

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

2-(azepan-1-ylsulfonylamino)-2-ethylbutanethioamide (PubChem CID 61124883) has the molecular formula C12H25N3O2S2 and a molecular weight of 307.49 g/mol. Its IUPAC name is 2-(azepan-1-ylsulfonylamino)-2-ethylbutanethioamide.

Molecular Properties

Compound Name2-(azepan-1-ylsulfonylamino)-2-ethylbutanethioamide
PubChem CID61124883
Molecular FormulaC12H25N3O2S2
Molecular Weight307.49 g/mol
Exact Mass307.14
IUPAC Name2-(azepan-1-ylsulfonylamino)-2-ethylbutanethioamide
SMILESCCC(CC)(NS(=O)(=O)N1CCCCCC1)C(N)=S
InChIInChI=1S/C12H25N3O2S2/c1-3-12(4-2,11(13)18)14-19(16,17)15-9-7-5-6-8-10-15/h14H,3-10H2,1-2H3,(H2,13,18)
InChIKeyKXSYNSIRAPNXCI-UHFFFAOYSA-N
XLogP1.54
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.49
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-(2-amino-2-ethylbutyl)azepane-1-sulfonamide
CID 86814102
3-[Azepan-1-ylsulfonyl(methyl)amino]propanethioamide
CID 28785107
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-(Azepan-1-ylsulfonylamino)-2-methylbutanethioamide
CID 61123091
2-(Azepan-1-ylsulfonylamino)pentanethioamide
CID 61123456

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylsulfonylamino)-2-ethylbutanethioamide?
The IUPAC name of 2-(azepan-1-ylsulfonylamino)-2-ethylbutanethioamide (CID 61124883) is 2-(azepan-1-ylsulfonylamino)-2-ethylbutanethioamide.
What is the SMILES notation for 2-(azepan-1-ylsulfonylamino)-2-ethylbutanethioamide?
The canonical SMILES for 2-(azepan-1-ylsulfonylamino)-2-ethylbutanethioamide is CCC(CC)(NS(=O)(=O)N1CCCCCC1)C(N)=S.
What is the InChIKey of 2-(azepan-1-ylsulfonylamino)-2-ethylbutanethioamide?
The InChIKey is KXSYNSIRAPNXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S2/c1-3-12(4-2,11(13)18)14-19(16,17)15-9-7-5-6-8-10-15/h14H,3-10H2,1-2H3,(H2,13,18).
What are the key properties of 2-(azepan-1-ylsulfonylamino)-2-ethylbutanethioamide?
2-(azepan-1-ylsulfonylamino)-2-ethylbutanethioamide has a molecular weight of 307.49 g/mol, XLogP of 1.54, 6 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-ethylbutanethioamide is sourced from PubChem (CID 61124883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).