2-(azepan-1-ylsulfonylamino)propanethioamide

C9H19N3O2S2 — CID 61123835

IUPAC2-(azepan-1-ylsulfonylamino)propanethioamide
SMILESCC(NS(=O)(=O)N1CCCCCC1)C(N)=S
InChIInChI=1S/C9H19N3O2S2/c1-8(9(10)15)11-16(13,14)12-6-4-2-3-5-7-12/h8,11H,2-7H2,1H3,(H2,10,15)
InChIKeyJOMCZIVJUGDFEJ-UHFFFAOYSA-N
MW265.40 g/mol
LogP0.37
Rot. Bonds4

About 2-(azepan-1-ylsulfonylamino)propanethioamide

2-(azepan-1-ylsulfonylamino)propanethioamide (PubChem CID 61123835) has the molecular formula C9H19N3O2S2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 2-(azepan-1-ylsulfonylamino)propanethioamide.

Molecular Properties

Compound Name2-(azepan-1-ylsulfonylamino)propanethioamide
PubChem CID61123835
Molecular FormulaC9H19N3O2S2
Molecular Weight265.40 g/mol
Exact Mass265.09
IUPAC Name2-(azepan-1-ylsulfonylamino)propanethioamide
SMILESCC(NS(=O)(=O)N1CCCCCC1)C(N)=S
InChIInChI=1S/C9H19N3O2S2/c1-8(9(10)15)11-16(13,14)12-6-4-2-3-5-7-12/h8,11H,2-7H2,1H3,(H2,10,15)
InChIKeyJOMCZIVJUGDFEJ-UHFFFAOYSA-N
XLogP0.37
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 50.37
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-(3-aminobutyl)azepane-1-sulfonamide
CID 63251227
N-[(2S)-1-aminohexan-2-yl]azepane-1-sulfonamide
CID 99628716
3-[Azepan-1-ylsulfonyl(methyl)amino]propanethioamide
CID 28785107
N-(3-aminopropyl)-N-propan-2-ylazepane-1-sulfonamide
CID 43136963
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
N-[2-(propan-2-ylamino)ethyl]azepane-1-sulfonamide
CID 55100735
N-(1-aminopentan-3-yl)azepane-1-sulfonamide
CID 55101488
N-(2-aminoethyl)-N-propan-2-ylazepane-1-sulfonamide
CID 55151322

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylsulfonylamino)propanethioamide?
The IUPAC name of 2-(azepan-1-ylsulfonylamino)propanethioamide (CID 61123835) is 2-(azepan-1-ylsulfonylamino)propanethioamide.
What is the SMILES notation for 2-(azepan-1-ylsulfonylamino)propanethioamide?
The canonical SMILES for 2-(azepan-1-ylsulfonylamino)propanethioamide is CC(NS(=O)(=O)N1CCCCCC1)C(N)=S.
What is the InChIKey of 2-(azepan-1-ylsulfonylamino)propanethioamide?
The InChIKey is JOMCZIVJUGDFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2S2/c1-8(9(10)15)11-16(13,14)12-6-4-2-3-5-7-12/h8,11H,2-7H2,1H3,(H2,10,15).
What are the key properties of 2-(azepan-1-ylsulfonylamino)propanethioamide?
2-(azepan-1-ylsulfonylamino)propanethioamide has a molecular weight of 265.40 g/mol, XLogP of 0.37, 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)propanethioamide is sourced from PubChem (CID 61123835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).