1-[4-(dithiolan-3-yl)butyl]-3-methylsulfonylurea

C9H18N2O3S3 — CID 18358015

IUPAC1-[4-(dithiolan-3-yl)butyl]-3-methylsulfonylurea
SMILESCS(=O)(=O)NC(=O)NCCCCC1CCSS1
InChIInChI=1S/C9H18N2O3S3/c1-17(13,14)11-9(12)10-6-3-2-4-8-5-7-15-16-8/h8H,2-7H2,1H3,(H2,10,11,12)
InChIKeyHBWMTNUEFBJVHD-UHFFFAOYSA-N
MW298.46 g/mol
LogP1.57
Rot. Bonds6

About 1-[4-(dithiolan-3-yl)butyl]-3-methylsulfonylurea

1-[4-(dithiolan-3-yl)butyl]-3-methylsulfonylurea (PubChem CID 18358015) has the molecular formula C9H18N2O3S3 and a molecular weight of 298.46 g/mol. Its IUPAC name is 1-[4-(dithiolan-3-yl)butyl]-3-methylsulfonylurea.

Molecular Properties

Compound Name1-[4-(dithiolan-3-yl)butyl]-3-methylsulfonylurea
PubChem CID18358015
Molecular FormulaC9H18N2O3S3
Molecular Weight298.46 g/mol
Exact Mass298.05
IUPAC Name1-[4-(dithiolan-3-yl)butyl]-3-methylsulfonylurea
SMILESCS(=O)(=O)NC(=O)NCCCCC1CCSS1
InChIInChI=1S/C9H18N2O3S3/c1-17(13,14)11-9(12)10-6-3-2-4-8-5-7-15-16-8/h8H,2-7H2,1H3,(H2,10,11,12)
InChIKeyHBWMTNUEFBJVHD-UHFFFAOYSA-N
XLogP1.57
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(dithiolan-3-yl)butyl]-3-methylsulfonylurea 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

1-Butyl-3-(1-pyrrolidin-1-ylsulfonylethylsulfonyl)urea
CID 15029432
2-[4-(dithiolan-3-yl)butylcarbamoylamino]-N-methylsulfonylacetamide
CID 18357977
[5-(1,2-Dithiolan-3-yl)pentyl]urea
CID 18357983
4-(Dithiolan-3-yl)butylurea
CID 18357987
1-[4-(Dithiolan-3-yl)butyl]-3-methylurea
CID 18358005
1-[4-(Dithiolan-3-yl)butyl]-3-sulfamoylurea
CID 18358025
3-[4-(Dithiolan-3-yl)butyl]-1,1-dimethylurea
CID 19367219
Pentane-1-sulfonamide;pentylurea
CID 87347131
1-Dodecyl-3-methylsulfonylurea
CID 87913843
1-Butyl-3-cyclohexylsulfonylurea
CID 119089811
1-Methyl-3-[4-[methyl(pentan-3-yl)sulfamoyl]hexan-2-yl]urea
CID 134473441
5-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]-N-propan-2-ylpentane-1-sulfonamide
CID 138485179

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dithiolan-3-yl)butyl]-3-methylsulfonylurea?
The IUPAC name of 1-[4-(dithiolan-3-yl)butyl]-3-methylsulfonylurea (CID 18358015) is 1-[4-(dithiolan-3-yl)butyl]-3-methylsulfonylurea.
What is the SMILES notation for 1-[4-(dithiolan-3-yl)butyl]-3-methylsulfonylurea?
The canonical SMILES for 1-[4-(dithiolan-3-yl)butyl]-3-methylsulfonylurea is CS(=O)(=O)NC(=O)NCCCCC1CCSS1.
What is the InChIKey of 1-[4-(dithiolan-3-yl)butyl]-3-methylsulfonylurea?
The InChIKey is HBWMTNUEFBJVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S3/c1-17(13,14)11-9(12)10-6-3-2-4-8-5-7-15-16-8/h8H,2-7H2,1H3,(H2,10,11,12).
What are the key properties of 1-[4-(dithiolan-3-yl)butyl]-3-methylsulfonylurea?
1-[4-(dithiolan-3-yl)butyl]-3-methylsulfonylurea has a molecular weight of 298.46 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dithiolan-3-yl)butyl]-3-methylsulfonylurea is sourced from PubChem (CID 18358015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).