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

C15H28N2OS4 — CID 18357978

IUPAC1,3-bis[4-(dithiolan-3-yl)butyl]urea
SMILESO=C(NCCCCC1CCSS1)NCCCCC1CCSS1
InChIInChI=1S/C15H28N2OS4/c18-15(16-9-3-1-5-13-7-11-19-21-13)17-10-4-2-6-14-8-12-20-22-14/h13-14H,1-12H2,(H2,16,17,18)
InChIKeyUGJOAROCOBQBMU-UHFFFAOYSA-N
MW380.67 g/mol
LogP4.93
Rot. Bonds10

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

1,3-bis[4-(dithiolan-3-yl)butyl]urea (PubChem CID 18357978) has the molecular formula C15H28N2OS4 and a molecular weight of 380.67 g/mol. Its IUPAC name is 1,3-bis[4-(dithiolan-3-yl)butyl]urea.

Molecular Properties

Compound Name1,3-bis[4-(dithiolan-3-yl)butyl]urea
PubChem CID18357978
Molecular FormulaC15H28N2OS4
Molecular Weight380.67 g/mol
Exact Mass380.11
IUPAC Name1,3-bis[4-(dithiolan-3-yl)butyl]urea
SMILESO=C(NCCCCC1CCSS1)NCCCCC1CCSS1
InChIInChI=1S/C15H28N2OS4/c18-15(16-9-3-1-5-13-7-11-19-21-13)17-10-4-2-6-14-8-12-20-22-14/h13-14H,1-12H2,(H2,16,17,18)
InChIKeyUGJOAROCOBQBMU-UHFFFAOYSA-N
XLogP4.93
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.67
LogP ≤ 54.93
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(dithiolan-3-yl)butyl]urea?
The IUPAC name of 1,3-bis[4-(dithiolan-3-yl)butyl]urea (CID 18357978) is 1,3-bis[4-(dithiolan-3-yl)butyl]urea.
What is the SMILES notation for 1,3-bis[4-(dithiolan-3-yl)butyl]urea?
The canonical SMILES for 1,3-bis[4-(dithiolan-3-yl)butyl]urea is O=C(NCCCCC1CCSS1)NCCCCC1CCSS1.
What is the InChIKey of 1,3-bis[4-(dithiolan-3-yl)butyl]urea?
The InChIKey is UGJOAROCOBQBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2OS4/c18-15(16-9-3-1-5-13-7-11-19-21-13)17-10-4-2-6-14-8-12-20-22-14/h13-14H,1-12H2,(H2,16,17,18).
What are the key properties of 1,3-bis[4-(dithiolan-3-yl)butyl]urea?
1,3-bis[4-(dithiolan-3-yl)butyl]urea has a molecular weight of 380.67 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(dithiolan-3-yl)butyl]urea is sourced from PubChem (CID 18357978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).