2-(azepan-1-ylsulfonylamino)pentanethioamide

C11H23N3O2S2 — CID 61123456

IUPAC2-(azepan-1-ylsulfonylamino)pentanethioamide
SMILESCCCC(NS(=O)(=O)N1CCCCCC1)C(N)=S
InChIInChI=1S/C11H23N3O2S2/c1-2-7-10(11(12)17)13-18(15,16)14-8-5-3-4-6-9-14/h10,13H,2-9H2,1H3,(H2,12,17)
InChIKeyUSPORLVHSPCPQG-UHFFFAOYSA-N
MW293.46 g/mol
LogP1.15
Rot. Bonds6

About 2-(azepan-1-ylsulfonylamino)pentanethioamide

2-(azepan-1-ylsulfonylamino)pentanethioamide (PubChem CID 61123456) has the molecular formula C11H23N3O2S2 and a molecular weight of 293.46 g/mol. Its IUPAC name is 2-(azepan-1-ylsulfonylamino)pentanethioamide.

Molecular Properties

Compound Name2-(azepan-1-ylsulfonylamino)pentanethioamide
PubChem CID61123456
Molecular FormulaC11H23N3O2S2
Molecular Weight293.46 g/mol
Exact Mass293.12
IUPAC Name2-(azepan-1-ylsulfonylamino)pentanethioamide
SMILESCCCC(NS(=O)(=O)N1CCCCCC1)C(N)=S
InChIInChI=1S/C11H23N3O2S2/c1-2-7-10(11(12)17)13-18(15,16)14-8-5-3-4-6-9-14/h10,13H,2-9H2,1H3,(H2,12,17)
InChIKeyUSPORLVHSPCPQG-UHFFFAOYSA-N
XLogP1.15
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(azepan-1-ylsulfonylamino)pentanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)pentanethioamide?
The IUPAC name of 2-(azepan-1-ylsulfonylamino)pentanethioamide (CID 61123456) is 2-(azepan-1-ylsulfonylamino)pentanethioamide.
What is the SMILES notation for 2-(azepan-1-ylsulfonylamino)pentanethioamide?
The canonical SMILES for 2-(azepan-1-ylsulfonylamino)pentanethioamide is CCCC(NS(=O)(=O)N1CCCCCC1)C(N)=S.
What is the InChIKey of 2-(azepan-1-ylsulfonylamino)pentanethioamide?
The InChIKey is USPORLVHSPCPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2S2/c1-2-7-10(11(12)17)13-18(15,16)14-8-5-3-4-6-9-14/h10,13H,2-9H2,1H3,(H2,12,17).
What are the key properties of 2-(azepan-1-ylsulfonylamino)pentanethioamide?
2-(azepan-1-ylsulfonylamino)pentanethioamide has a molecular weight of 293.46 g/mol, XLogP of 1.15, 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)pentanethioamide is sourced from PubChem (CID 61123456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).