1-[4-(dithiolan-3-yl)butyl]-3-[4-(dithiolan-3-yl)butylcarbamoylsulfamoyl]urea

C16H30N4O4S5 — CID 18358019

IUPAC1-[4-(dithiolan-3-yl)butyl]-3-[4-(dithiolan-3-yl)butylcarbamoylsulfamoyl]urea
SMILESO=C(NCCCCC1CCSS1)NS(=O)(=O)NC(=O)NCCCCC1CCSS1
InChIInChI=1S/C16H30N4O4S5/c21-15(17-9-3-1-5-13-7-11-25-27-13)19-29(23,24)20-16(22)18-10-4-2-6-14-8-12-26-28-14/h13-14H,1-12H2,(H2,17,19,21)(H2,18,20,22)
InChIKeyIOIDKEWJJWVJNE-UHFFFAOYSA-N
MW502.78 g/mol
LogP3.48
Rot. Bonds12

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

1-[4-(dithiolan-3-yl)butyl]-3-[4-(dithiolan-3-yl)butylcarbamoylsulfamoyl]urea (PubChem CID 18358019) has the molecular formula C16H30N4O4S5 and a molecular weight of 502.78 g/mol. Its IUPAC name is 1-[4-(dithiolan-3-yl)butyl]-3-[4-(dithiolan-3-yl)butylcarbamoylsulfamoyl]urea.

Molecular Properties

Compound Name1-[4-(dithiolan-3-yl)butyl]-3-[4-(dithiolan-3-yl)butylcarbamoylsulfamoyl]urea
PubChem CID18358019
Molecular FormulaC16H30N4O4S5
Molecular Weight502.78 g/mol
Exact Mass502.09
IUPAC Name1-[4-(dithiolan-3-yl)butyl]-3-[4-(dithiolan-3-yl)butylcarbamoylsulfamoyl]urea
SMILESO=C(NCCCCC1CCSS1)NS(=O)(=O)NC(=O)NCCCCC1CCSS1
InChIInChI=1S/C16H30N4O4S5/c21-15(17-9-3-1-5-13-7-11-25-27-13)19-29(23,24)20-16(22)18-10-4-2-6-14-8-12-26-28-14/h13-14H,1-12H2,(H2,17,19,21)(H2,18,20,22)
InChIKeyIOIDKEWJJWVJNE-UHFFFAOYSA-N
XLogP3.48
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.78
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dithiolan-3-yl)butyl]-3-[4-(dithiolan-3-yl)butylcarbamoylsulfamoyl]urea?
The IUPAC name of 1-[4-(dithiolan-3-yl)butyl]-3-[4-(dithiolan-3-yl)butylcarbamoylsulfamoyl]urea (CID 18358019) is 1-[4-(dithiolan-3-yl)butyl]-3-[4-(dithiolan-3-yl)butylcarbamoylsulfamoyl]urea.
What is the SMILES notation for 1-[4-(dithiolan-3-yl)butyl]-3-[4-(dithiolan-3-yl)butylcarbamoylsulfamoyl]urea?
The canonical SMILES for 1-[4-(dithiolan-3-yl)butyl]-3-[4-(dithiolan-3-yl)butylcarbamoylsulfamoyl]urea is O=C(NCCCCC1CCSS1)NS(=O)(=O)NC(=O)NCCCCC1CCSS1.
What is the InChIKey of 1-[4-(dithiolan-3-yl)butyl]-3-[4-(dithiolan-3-yl)butylcarbamoylsulfamoyl]urea?
The InChIKey is IOIDKEWJJWVJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O4S5/c21-15(17-9-3-1-5-13-7-11-25-27-13)19-29(23,24)20-16(22)18-10-4-2-6-14-8-12-26-28-14/h13-14H,1-12H2,(H2,17,19,21)(H2,18,20,22).
What are the key properties of 1-[4-(dithiolan-3-yl)butyl]-3-[4-(dithiolan-3-yl)butylcarbamoylsulfamoyl]urea?
1-[4-(dithiolan-3-yl)butyl]-3-[4-(dithiolan-3-yl)butylcarbamoylsulfamoyl]urea has a molecular weight of 502.78 g/mol, XLogP of 3.48, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dithiolan-3-yl)butyl]-3-[4-(dithiolan-3-yl)butylcarbamoylsulfamoyl]urea is sourced from PubChem (CID 18358019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).