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

C8H17N3O3S3 — CID 18358025

IUPAC1-[4-(dithiolan-3-yl)butyl]-3-sulfamoylurea
SMILESNS(=O)(=O)NC(=O)NCCCCC1CCSS1
InChIInChI=1S/C8H17N3O3S3/c9-17(13,14)11-8(12)10-5-2-1-3-7-4-6-15-16-7/h7H,1-6H2,(H2,9,13,14)(H2,10,11,12)
InChIKeyFWAHIDMXXPMUFV-UHFFFAOYSA-N
MW299.44 g/mol
LogP0.81
Rot. Bonds6

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

1-[4-(dithiolan-3-yl)butyl]-3-sulfamoylurea (PubChem CID 18358025) has the molecular formula C8H17N3O3S3 and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-[4-(dithiolan-3-yl)butyl]-3-sulfamoylurea.

Molecular Properties

Compound Name1-[4-(dithiolan-3-yl)butyl]-3-sulfamoylurea
PubChem CID18358025
Molecular FormulaC8H17N3O3S3
Molecular Weight299.44 g/mol
Exact Mass299.04
IUPAC Name1-[4-(dithiolan-3-yl)butyl]-3-sulfamoylurea
SMILESNS(=O)(=O)NC(=O)NCCCCC1CCSS1
InChIInChI=1S/C8H17N3O3S3/c9-17(13,14)11-8(12)10-5-2-1-3-7-4-6-15-16-7/h7H,1-6H2,(H2,9,13,14)(H2,10,11,12)
InChIKeyFWAHIDMXXPMUFV-UHFFFAOYSA-N
XLogP0.81
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-Bis[4-(dithiolan-3-yl)butyl]urea
CID 18357978
[5-(1,2-Dithiolan-3-yl)pentyl]urea
CID 18357983
4-(Dithiolan-3-yl)butylurea
CID 18357987
1-[4-(Dithiolan-3-yl)butyl]-3-hydroxyurea
CID 18358002
1-[4-(Dithiolan-3-yl)butyl]-3-methylurea
CID 18358005
1-[4-(Dithiolan-3-yl)butyl]-3-methylsulfonylurea
CID 18358015
1-[4-(Dithiolan-3-yl)butyl]-3-[4-(dithiolan-3-yl)butylcarbamoylsulfamoyl]urea
CID 18358019
3-[4-(Dithiolan-3-yl)butyl]-1,1-dimethylurea
CID 19367219
N-[4-(dithiolan-3-yl)butyl]-1-sulfamoylformamide
CID 174392129

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dithiolan-3-yl)butyl]-3-sulfamoylurea?
The IUPAC name of 1-[4-(dithiolan-3-yl)butyl]-3-sulfamoylurea (CID 18358025) is 1-[4-(dithiolan-3-yl)butyl]-3-sulfamoylurea.
What is the SMILES notation for 1-[4-(dithiolan-3-yl)butyl]-3-sulfamoylurea?
The canonical SMILES for 1-[4-(dithiolan-3-yl)butyl]-3-sulfamoylurea is NS(=O)(=O)NC(=O)NCCCCC1CCSS1.
What is the InChIKey of 1-[4-(dithiolan-3-yl)butyl]-3-sulfamoylurea?
The InChIKey is FWAHIDMXXPMUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O3S3/c9-17(13,14)11-8(12)10-5-2-1-3-7-4-6-15-16-7/h7H,1-6H2,(H2,9,13,14)(H2,10,11,12).
What are the key properties of 1-[4-(dithiolan-3-yl)butyl]-3-sulfamoylurea?
1-[4-(dithiolan-3-yl)butyl]-3-sulfamoylurea has a molecular weight of 299.44 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dithiolan-3-yl)butyl]-3-sulfamoylurea is sourced from PubChem (CID 18358025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).