N-[4-(dithiolan-3-yl)butyl]-1-sulfamoylformamide

C8H16N2O3S3 — CID 174392129

IUPACN-[4-(dithiolan-3-yl)butyl]-1-sulfamoylformamide
SMILESNS(=O)(=O)C(=O)NCCCCC1CCSS1
InChIInChI=1S/C8H16N2O3S3/c9-16(12,13)8(11)10-5-2-1-3-7-4-6-14-15-7/h7H,1-6H2,(H,10,11)(H2,9,12,13)
InChIKeyTTYFVCPESJTJMB-UHFFFAOYSA-N
MW284.43 g/mol
LogP1.31
Rot. Bonds5

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

N-[4-(dithiolan-3-yl)butyl]-1-sulfamoylformamide (PubChem CID 174392129) has the molecular formula C8H16N2O3S3 and a molecular weight of 284.43 g/mol. Its IUPAC name is N-[4-(dithiolan-3-yl)butyl]-1-sulfamoylformamide.

Molecular Properties

Compound NameN-[4-(dithiolan-3-yl)butyl]-1-sulfamoylformamide
PubChem CID174392129
Molecular FormulaC8H16N2O3S3
Molecular Weight284.43 g/mol
Exact Mass284.03
IUPAC NameN-[4-(dithiolan-3-yl)butyl]-1-sulfamoylformamide
SMILESNS(=O)(=O)C(=O)NCCCCC1CCSS1
InChIInChI=1S/C8H16N2O3S3/c9-16(12,13)8(11)10-5-2-1-3-7-4-6-14-15-7/h7H,1-6H2,(H,10,11)(H2,9,12,13)
InChIKeyTTYFVCPESJTJMB-UHFFFAOYSA-N
XLogP1.31
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 51.31
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dithiolan-3-yl)butyl]-1-sulfamoylformamide?
The IUPAC name of N-[4-(dithiolan-3-yl)butyl]-1-sulfamoylformamide (CID 174392129) is N-[4-(dithiolan-3-yl)butyl]-1-sulfamoylformamide.
What is the SMILES notation for N-[4-(dithiolan-3-yl)butyl]-1-sulfamoylformamide?
The canonical SMILES for N-[4-(dithiolan-3-yl)butyl]-1-sulfamoylformamide is NS(=O)(=O)C(=O)NCCCCC1CCSS1.
What is the InChIKey of N-[4-(dithiolan-3-yl)butyl]-1-sulfamoylformamide?
The InChIKey is TTYFVCPESJTJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S3/c9-16(12,13)8(11)10-5-2-1-3-7-4-6-14-15-7/h7H,1-6H2,(H,10,11)(H2,9,12,13).
What are the key properties of N-[4-(dithiolan-3-yl)butyl]-1-sulfamoylformamide?
N-[4-(dithiolan-3-yl)butyl]-1-sulfamoylformamide has a molecular weight of 284.43 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dithiolan-3-yl)butyl]-1-sulfamoylformamide is sourced from PubChem (CID 174392129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).