1,3-dithiane;urea

C5H12N2OS2 — CID 21117432

IUPAC1,3-dithiane;urea
SMILESC1CSCSC1.NC(N)=O
InChIInChI=1S/C4H8S2.CH4N2O/c1-2-5-4-6-3-1;2-1(3)4/h1-4H2;(H4,2,3,4)
InChIKeyBEBNJLMVNYUBAZ-UHFFFAOYSA-N
MW180.30 g/mol
LogP0.84
Rot. Bonds

About 1,3-dithiane;urea

1,3-dithiane;urea (PubChem CID 21117432) has the molecular formula C5H12N2OS2 and a molecular weight of 180.30 g/mol. Its IUPAC name is 1,3-dithiane;urea.

Molecular Properties

Compound Name1,3-dithiane;urea
PubChem CID21117432
Molecular FormulaC5H12N2OS2
Molecular Weight180.30 g/mol
Exact Mass180.04
IUPAC Name1,3-dithiane;urea
SMILESC1CSCSC1.NC(N)=O
InChIInChI=1S/C4H8S2.CH4N2O/c1-2-5-4-6-3-1;2-1(3)4/h1-4H2;(H4,2,3,4)
InChIKeyBEBNJLMVNYUBAZ-UHFFFAOYSA-N
XLogP0.84
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.30
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dithiane;urea?
The IUPAC name of 1,3-dithiane;urea (CID 21117432) is 1,3-dithiane;urea.
What is the SMILES notation for 1,3-dithiane;urea?
The canonical SMILES for 1,3-dithiane;urea is C1CSCSC1.NC(N)=O.
What is the InChIKey of 1,3-dithiane;urea?
The InChIKey is BEBNJLMVNYUBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8S2.CH4N2O/c1-2-5-4-6-3-1;2-1(3)4/h1-4H2;(H4,2,3,4).
What are the key properties of 1,3-dithiane;urea?
1,3-dithiane;urea has a molecular weight of 180.30 g/mol, XLogP of 0.84, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dithiane;urea is sourced from PubChem (CID 21117432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).