2-(azepan-1-ylsulfonylamino)-2-methylpropanethioamide

C10H21N3O2S2 — CID 61119256

IUPAC2-(azepan-1-ylsulfonylamino)-2-methylpropanethioamide
SMILESCC(C)(NS(=O)(=O)N1CCCCCC1)C(N)=S
InChIInChI=1S/C10H21N3O2S2/c1-10(2,9(11)16)12-17(14,15)13-7-5-3-4-6-8-13/h12H,3-8H2,1-2H3,(H2,11,16)
InChIKeyZCWKWUWCSHPZCZ-UHFFFAOYSA-N
MW279.43 g/mol
LogP0.76
Rot. Bonds4

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

2-(azepan-1-ylsulfonylamino)-2-methylpropanethioamide (PubChem CID 61119256) has the molecular formula C10H21N3O2S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 2-(azepan-1-ylsulfonylamino)-2-methylpropanethioamide.

Molecular Properties

Compound Name2-(azepan-1-ylsulfonylamino)-2-methylpropanethioamide
PubChem CID61119256
Molecular FormulaC10H21N3O2S2
Molecular Weight279.43 g/mol
Exact Mass279.11
IUPAC Name2-(azepan-1-ylsulfonylamino)-2-methylpropanethioamide
SMILESCC(C)(NS(=O)(=O)N1CCCCCC1)C(N)=S
InChIInChI=1S/C10H21N3O2S2/c1-10(2,9(11)16)12-17(14,15)13-7-5-3-4-6-8-13/h12H,3-8H2,1-2H3,(H2,11,16)
InChIKeyZCWKWUWCSHPZCZ-UHFFFAOYSA-N
XLogP0.76
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 50.76
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

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-Methyl-2-(piperidin-1-ylsulfonylamino)propanethioamide
CID 61118853
2-Methyl-2-[(2-methylpiperidin-1-yl)sulfonylamino]propanethioamide
CID 61119258
1-(Azepan-1-ylsulfonylamino)cyclopentane-1-carbothioamide
CID 61122266
1-(Azepan-1-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61122666
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-methylpropanethioamide?
The IUPAC name of 2-(azepan-1-ylsulfonylamino)-2-methylpropanethioamide (CID 61119256) is 2-(azepan-1-ylsulfonylamino)-2-methylpropanethioamide.
What is the SMILES notation for 2-(azepan-1-ylsulfonylamino)-2-methylpropanethioamide?
The canonical SMILES for 2-(azepan-1-ylsulfonylamino)-2-methylpropanethioamide is CC(C)(NS(=O)(=O)N1CCCCCC1)C(N)=S.
What is the InChIKey of 2-(azepan-1-ylsulfonylamino)-2-methylpropanethioamide?
The InChIKey is ZCWKWUWCSHPZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2S2/c1-10(2,9(11)16)12-17(14,15)13-7-5-3-4-6-8-13/h12H,3-8H2,1-2H3,(H2,11,16).
What are the key properties of 2-(azepan-1-ylsulfonylamino)-2-methylpropanethioamide?
2-(azepan-1-ylsulfonylamino)-2-methylpropanethioamide has a molecular weight of 279.43 g/mol, XLogP of 0.76, 4 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-methylpropanethioamide is sourced from PubChem (CID 61119256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).