3-[azepan-1-ylsulfonyl(ethyl)amino]-2-methylpropanethioamide

C12H25N3O2S2 — CID 54988017

IUPAC3-[azepan-1-ylsulfonyl(ethyl)amino]-2-methylpropanethioamide
SMILESCCN(CC(C)C(N)=S)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H25N3O2S2/c1-3-14(10-11(2)12(13)18)19(16,17)15-8-6-4-5-7-9-15/h11H,3-10H2,1-2H3,(H2,13,18)
InChIKeyHKKCSTBRYGGPCV-UHFFFAOYSA-N
MW307.49 g/mol
LogP1.35
Rot. Bonds6

About 3-[azepan-1-ylsulfonyl(ethyl)amino]-2-methylpropanethioamide

3-[azepan-1-ylsulfonyl(ethyl)amino]-2-methylpropanethioamide (PubChem CID 54988017) has the molecular formula C12H25N3O2S2 and a molecular weight of 307.49 g/mol. Its IUPAC name is 3-[azepan-1-ylsulfonyl(ethyl)amino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[azepan-1-ylsulfonyl(ethyl)amino]-2-methylpropanethioamide
PubChem CID54988017
Molecular FormulaC12H25N3O2S2
Molecular Weight307.49 g/mol
Exact Mass307.14
IUPAC Name3-[azepan-1-ylsulfonyl(ethyl)amino]-2-methylpropanethioamide
SMILESCCN(CC(C)C(N)=S)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H25N3O2S2/c1-3-14(10-11(2)12(13)18)19(16,17)15-8-6-4-5-7-9-15/h11H,3-10H2,1-2H3,(H2,13,18)
InChIKeyHKKCSTBRYGGPCV-UHFFFAOYSA-N
XLogP1.35
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.49
LogP ≤ 51.35
H-Bond Donors ≤ 51
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-(3-amino-2-methylpropyl)-N-ethylazepane-1-sulfonamide
CID 54987360
3-[Ethyl(piperidin-1-ylsulfonyl)amino]-2-methylpropanethioamide
CID 54988018
3-[Azepan-1-ylsulfonyl(methyl)amino]-2-methylpropanethioamide
CID 54991726
2-Methyl-3-[methyl(piperidin-1-ylsulfonyl)amino]propanethioamide
CID 54991773
N-(3-amino-2-methylpropyl)-N-methylazepane-1-sulfonamide
CID 54991949
3-[Azepan-1-ylsulfonyl(ethyl)amino]propanethioamide
CID 54992492
3-[Azepan-1-ylsulfonyl(cyclopropyl)amino]propanethioamide
CID 54997380
3-[Azepan-1-ylsulfonyl(propan-2-yl)amino]propanethioamide
CID 54998097
2-(Azepan-1-ylsulfonylamino)-2-methylpropanethioamide
CID 61119256
2-(Azepan-1-ylsulfonylamino)-2-methylbutanethioamide
CID 61123091
2-(Azepan-1-ylsulfonylamino)pentanethioamide
CID 61123456

Frequently Asked Questions

What is the IUPAC name of 3-[azepan-1-ylsulfonyl(ethyl)amino]-2-methylpropanethioamide?
The IUPAC name of 3-[azepan-1-ylsulfonyl(ethyl)amino]-2-methylpropanethioamide (CID 54988017) is 3-[azepan-1-ylsulfonyl(ethyl)amino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[azepan-1-ylsulfonyl(ethyl)amino]-2-methylpropanethioamide?
The canonical SMILES for 3-[azepan-1-ylsulfonyl(ethyl)amino]-2-methylpropanethioamide is CCN(CC(C)C(N)=S)S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 3-[azepan-1-ylsulfonyl(ethyl)amino]-2-methylpropanethioamide?
The InChIKey is HKKCSTBRYGGPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S2/c1-3-14(10-11(2)12(13)18)19(16,17)15-8-6-4-5-7-9-15/h11H,3-10H2,1-2H3,(H2,13,18).
What are the key properties of 3-[azepan-1-ylsulfonyl(ethyl)amino]-2-methylpropanethioamide?
3-[azepan-1-ylsulfonyl(ethyl)amino]-2-methylpropanethioamide has a molecular weight of 307.49 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[azepan-1-ylsulfonyl(ethyl)amino]-2-methylpropanethioamide is sourced from PubChem (CID 54988017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).