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

C10H20N2OS2 — CID 19367219

IUPAC3-[4-(dithiolan-3-yl)butyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCCCC1CCSS1
InChIInChI=1S/C10H20N2OS2/c1-12(2)10(13)11-7-4-3-5-9-6-8-14-15-9/h9H,3-8H2,1-2H3,(H,11,13)
InChIKeyIWMQPYJRSYMZRT-UHFFFAOYSA-N
MW248.42 g/mol
LogP2.58
Rot. Bonds5

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

3-[4-(dithiolan-3-yl)butyl]-1,1-dimethylurea (PubChem CID 19367219) has the molecular formula C10H20N2OS2 and a molecular weight of 248.42 g/mol. Its IUPAC name is 3-[4-(dithiolan-3-yl)butyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-(dithiolan-3-yl)butyl]-1,1-dimethylurea
PubChem CID19367219
Molecular FormulaC10H20N2OS2
Molecular Weight248.42 g/mol
Exact Mass248.10
IUPAC Name3-[4-(dithiolan-3-yl)butyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCCCC1CCSS1
InChIInChI=1S/C10H20N2OS2/c1-12(2)10(13)11-7-4-3-5-9-6-8-14-15-9/h9H,3-8H2,1-2H3,(H,11,13)
InChIKeyIWMQPYJRSYMZRT-UHFFFAOYSA-N
XLogP2.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
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 3-[4-(dithiolan-3-yl)butyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-(dithiolan-3-yl)butyl]-1,1-dimethylurea (CID 19367219) is 3-[4-(dithiolan-3-yl)butyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-(dithiolan-3-yl)butyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-(dithiolan-3-yl)butyl]-1,1-dimethylurea is CN(C)C(=O)NCCCCC1CCSS1.
What is the InChIKey of 3-[4-(dithiolan-3-yl)butyl]-1,1-dimethylurea?
The InChIKey is IWMQPYJRSYMZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS2/c1-12(2)10(13)11-7-4-3-5-9-6-8-14-15-9/h9H,3-8H2,1-2H3,(H,11,13).
What are the key properties of 3-[4-(dithiolan-3-yl)butyl]-1,1-dimethylurea?
3-[4-(dithiolan-3-yl)butyl]-1,1-dimethylurea has a molecular weight of 248.42 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dithiolan-3-yl)butyl]-1,1-dimethylurea is sourced from PubChem (CID 19367219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).