5-(dithiolan-3-yl)pentylurea

C9H18N2OS2 — CID 18357983

IUPAC5-(dithiolan-3-yl)pentylurea
SMILESNC(=O)NCCCCCC1CCSS1
InChIInChI=1S/C9H18N2OS2/c10-9(12)11-6-3-1-2-4-8-5-7-13-14-8/h8H,1-7H2,(H3,10,11,12)
InChIKeyLPFVHECZJMWSMW-UHFFFAOYSA-N
MW234.39 g/mol
LogP2.37
Rot. Bonds6

About 5-(dithiolan-3-yl)pentylurea

5-(dithiolan-3-yl)pentylurea (PubChem CID 18357983) has the molecular formula C9H18N2OS2 and a molecular weight of 234.39 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)pentylurea.

Molecular Properties

Compound Name5-(dithiolan-3-yl)pentylurea
PubChem CID18357983
Molecular FormulaC9H18N2OS2
Molecular Weight234.39 g/mol
Exact Mass234.09
IUPAC Name5-(dithiolan-3-yl)pentylurea
SMILESNC(=O)NCCCCCC1CCSS1
InChIInChI=1S/C9H18N2OS2/c10-9(12)11-6-3-1-2-4-8-5-7-13-14-8/h8H,1-7H2,(H3,10,11,12)
InChIKeyLPFVHECZJMWSMW-UHFFFAOYSA-N
XLogP2.37
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-(dithiolan-3-yl)pentylurea?
The IUPAC name of 5-(dithiolan-3-yl)pentylurea (CID 18357983) is 5-(dithiolan-3-yl)pentylurea.
What is the SMILES notation for 5-(dithiolan-3-yl)pentylurea?
The canonical SMILES for 5-(dithiolan-3-yl)pentylurea is NC(=O)NCCCCCC1CCSS1.
What is the InChIKey of 5-(dithiolan-3-yl)pentylurea?
The InChIKey is LPFVHECZJMWSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS2/c10-9(12)11-6-3-1-2-4-8-5-7-13-14-8/h8H,1-7H2,(H3,10,11,12).
What are the key properties of 5-(dithiolan-3-yl)pentylurea?
5-(dithiolan-3-yl)pentylurea has a molecular weight of 234.39 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)pentylurea is sourced from PubChem (CID 18357983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).