4-(dithiolan-3-yl)butylurea

C8H16N2OS2 — CID 18357987

IUPAC4-(dithiolan-3-yl)butylurea
SMILESNC(=O)NCCCCC1CCSS1
InChIInChI=1S/C8H16N2OS2/c9-8(11)10-5-2-1-3-7-4-6-12-13-7/h7H,1-6H2,(H3,9,10,11)
InChIKeySQHSVPRILRWNPP-UHFFFAOYSA-N
MW220.36 g/mol
LogP1.98
Rot. Bonds5

About 4-(dithiolan-3-yl)butylurea

4-(dithiolan-3-yl)butylurea (PubChem CID 18357987) has the molecular formula C8H16N2OS2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 4-(dithiolan-3-yl)butylurea.

Molecular Properties

Compound Name4-(dithiolan-3-yl)butylurea
PubChem CID18357987
Molecular FormulaC8H16N2OS2
Molecular Weight220.36 g/mol
Exact Mass220.07
IUPAC Name4-(dithiolan-3-yl)butylurea
SMILESNC(=O)NCCCCC1CCSS1
InChIInChI=1S/C8H16N2OS2/c9-8(11)10-5-2-1-3-7-4-6-12-13-7/h7H,1-6H2,(H3,9,10,11)
InChIKeySQHSVPRILRWNPP-UHFFFAOYSA-N
XLogP1.98
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 51.98
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 4-(dithiolan-3-yl)butylurea?
The IUPAC name of 4-(dithiolan-3-yl)butylurea (CID 18357987) is 4-(dithiolan-3-yl)butylurea.
What is the SMILES notation for 4-(dithiolan-3-yl)butylurea?
The canonical SMILES for 4-(dithiolan-3-yl)butylurea is NC(=O)NCCCCC1CCSS1.
What is the InChIKey of 4-(dithiolan-3-yl)butylurea?
The InChIKey is SQHSVPRILRWNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2OS2/c9-8(11)10-5-2-1-3-7-4-6-12-13-7/h7H,1-6H2,(H3,9,10,11).
What are the key properties of 4-(dithiolan-3-yl)butylurea?
4-(dithiolan-3-yl)butylurea has a molecular weight of 220.36 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dithiolan-3-yl)butylurea is sourced from PubChem (CID 18357987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).