3-[azepan-1-ylsulfonyl(methyl)amino]propanethioamide

C10H21N3O2S2 — CID 28785107

IUPAC3-[azepan-1-ylsulfonyl(methyl)amino]propanethioamide
SMILESCN(CCC(N)=S)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C10H21N3O2S2/c1-12(9-6-10(11)16)17(14,15)13-7-4-2-3-5-8-13/h2-9H2,1H3,(H2,11,16)
InChIKeyKYDUOQZROORIIE-UHFFFAOYSA-N
MW279.43 g/mol
LogP0.72
Rot. Bonds5

About 3-[azepan-1-ylsulfonyl(methyl)amino]propanethioamide

3-[azepan-1-ylsulfonyl(methyl)amino]propanethioamide (PubChem CID 28785107) has the molecular formula C10H21N3O2S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 3-[azepan-1-ylsulfonyl(methyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[azepan-1-ylsulfonyl(methyl)amino]propanethioamide
PubChem CID28785107
Molecular FormulaC10H21N3O2S2
Molecular Weight279.43 g/mol
Exact Mass279.11
IUPAC Name3-[azepan-1-ylsulfonyl(methyl)amino]propanethioamide
SMILESCN(CCC(N)=S)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C10H21N3O2S2/c1-12(9-6-10(11)16)17(14,15)13-7-4-2-3-5-8-13/h2-9H2,1H3,(H2,11,16)
InChIKeyKYDUOQZROORIIE-UHFFFAOYSA-N
XLogP0.72
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 50.72
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

N-(3-aminopropyl)-N-methylazepane-1-sulfonamide
CID 28783233
N-(3-aminopropyl)-N-ethylazepane-1-sulfonamide
CID 43136915
N-(3-aminopropyl)-N-propylazepane-1-sulfonamide
CID 43136938
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(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
2-(Azepan-1-ylsulfonylamino)propanethioamide
CID 61123835

Frequently Asked Questions

What is the IUPAC name of 3-[azepan-1-ylsulfonyl(methyl)amino]propanethioamide?
The IUPAC name of 3-[azepan-1-ylsulfonyl(methyl)amino]propanethioamide (CID 28785107) is 3-[azepan-1-ylsulfonyl(methyl)amino]propanethioamide.
What is the SMILES notation for 3-[azepan-1-ylsulfonyl(methyl)amino]propanethioamide?
The canonical SMILES for 3-[azepan-1-ylsulfonyl(methyl)amino]propanethioamide is CN(CCC(N)=S)S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 3-[azepan-1-ylsulfonyl(methyl)amino]propanethioamide?
The InChIKey is KYDUOQZROORIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2S2/c1-12(9-6-10(11)16)17(14,15)13-7-4-2-3-5-8-13/h2-9H2,1H3,(H2,11,16).
What are the key properties of 3-[azepan-1-ylsulfonyl(methyl)amino]propanethioamide?
3-[azepan-1-ylsulfonyl(methyl)amino]propanethioamide has a molecular weight of 279.43 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[azepan-1-ylsulfonyl(methyl)amino]propanethioamide is sourced from PubChem (CID 28785107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).