1-[4-(dithiolan-3-yl)butyl]-3-methylurea

C9H18N2OS2 — CID 18358005

IUPAC1-[4-(dithiolan-3-yl)butyl]-3-methylurea
SMILESCNC(=O)NCCCCC1CCSS1
InChIInChI=1S/C9H18N2OS2/c1-10-9(12)11-6-3-2-4-8-5-7-13-14-8/h8H,2-7H2,1H3,(H2,10,11,12)
InChIKeyGQCUVCXPDHDBAP-UHFFFAOYSA-N
MW234.39 g/mol
LogP2.24
Rot. Bonds5

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

1-[4-(dithiolan-3-yl)butyl]-3-methylurea (PubChem CID 18358005) has the molecular formula C9H18N2OS2 and a molecular weight of 234.39 g/mol. Its IUPAC name is 1-[4-(dithiolan-3-yl)butyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-(dithiolan-3-yl)butyl]-3-methylurea
PubChem CID18358005
Molecular FormulaC9H18N2OS2
Molecular Weight234.39 g/mol
Exact Mass234.09
IUPAC Name1-[4-(dithiolan-3-yl)butyl]-3-methylurea
SMILESCNC(=O)NCCCCC1CCSS1
InChIInChI=1S/C9H18N2OS2/c1-10-9(12)11-6-3-2-4-8-5-7-13-14-8/h8H,2-7H2,1H3,(H2,10,11,12)
InChIKeyGQCUVCXPDHDBAP-UHFFFAOYSA-N
XLogP2.24
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 52.24
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 1-[4-(dithiolan-3-yl)butyl]-3-methylurea?
The IUPAC name of 1-[4-(dithiolan-3-yl)butyl]-3-methylurea (CID 18358005) is 1-[4-(dithiolan-3-yl)butyl]-3-methylurea.
What is the SMILES notation for 1-[4-(dithiolan-3-yl)butyl]-3-methylurea?
The canonical SMILES for 1-[4-(dithiolan-3-yl)butyl]-3-methylurea is CNC(=O)NCCCCC1CCSS1.
What is the InChIKey of 1-[4-(dithiolan-3-yl)butyl]-3-methylurea?
The InChIKey is GQCUVCXPDHDBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS2/c1-10-9(12)11-6-3-2-4-8-5-7-13-14-8/h8H,2-7H2,1H3,(H2,10,11,12).
What are the key properties of 1-[4-(dithiolan-3-yl)butyl]-3-methylurea?
1-[4-(dithiolan-3-yl)butyl]-3-methylurea has a molecular weight of 234.39 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dithiolan-3-yl)butyl]-3-methylurea is sourced from PubChem (CID 18358005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).