1-butyl-3-[4-(1,3-dithiolan-2-yl)phenyl]urea

C14H20N2OS2 — CID 2819085

IUPAC1-butyl-3-[4-(1,3-dithiolan-2-yl)phenyl]urea
SMILESCCCCNC(=O)Nc1ccc(C2SCCS2)cc1
InChIInChI=1S/C14H20N2OS2/c1-2-3-8-15-14(17)16-12-6-4-11(5-7-12)13-18-9-10-19-13/h4-7,13H,2-3,8-10H2,1H3,(H2,15,16,17)
InChIKeyQHVVWGUSILODIM-UHFFFAOYSA-N
MW296.46 g/mol
LogP4.09
Rot. Bonds5

About 1-butyl-3-[4-(1,3-dithiolan-2-yl)phenyl]urea

1-butyl-3-[4-(1,3-dithiolan-2-yl)phenyl]urea (PubChem CID 2819085) has the molecular formula C14H20N2OS2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 1-butyl-3-[4-(1,3-dithiolan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[4-(1,3-dithiolan-2-yl)phenyl]urea
PubChem CID2819085
Molecular FormulaC14H20N2OS2
Molecular Weight296.46 g/mol
Exact Mass296.10
IUPAC Name1-butyl-3-[4-(1,3-dithiolan-2-yl)phenyl]urea
SMILESCCCCNC(=O)Nc1ccc(C2SCCS2)cc1
InChIInChI=1S/C14H20N2OS2/c1-2-3-8-15-14(17)16-12-6-4-11(5-7-12)13-18-9-10-19-13/h4-7,13H,2-3,8-10H2,1H3,(H2,15,16,17)
InChIKeyQHVVWGUSILODIM-UHFFFAOYSA-N
XLogP4.09
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-(1,3-dithiolan-2-yl)phenyl]urea?
The IUPAC name of 1-butyl-3-[4-(1,3-dithiolan-2-yl)phenyl]urea (CID 2819085) is 1-butyl-3-[4-(1,3-dithiolan-2-yl)phenyl]urea.
What is the SMILES notation for 1-butyl-3-[4-(1,3-dithiolan-2-yl)phenyl]urea?
The canonical SMILES for 1-butyl-3-[4-(1,3-dithiolan-2-yl)phenyl]urea is CCCCNC(=O)Nc1ccc(C2SCCS2)cc1.
What is the InChIKey of 1-butyl-3-[4-(1,3-dithiolan-2-yl)phenyl]urea?
The InChIKey is QHVVWGUSILODIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS2/c1-2-3-8-15-14(17)16-12-6-4-11(5-7-12)13-18-9-10-19-13/h4-7,13H,2-3,8-10H2,1H3,(H2,15,16,17).
What are the key properties of 1-butyl-3-[4-(1,3-dithiolan-2-yl)phenyl]urea?
1-butyl-3-[4-(1,3-dithiolan-2-yl)phenyl]urea has a molecular weight of 296.46 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-(1,3-dithiolan-2-yl)phenyl]urea is sourced from PubChem (CID 2819085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).