1-(1,4-dithian-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea

C8H13F3N2OS2 — CID 115684570

IUPAC1-(1,4-dithian-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC1CSCCS1)NCC(F)(F)F
InChIInChI=1S/C8H13F3N2OS2/c9-8(10,11)5-13-7(14)12-3-6-4-15-1-2-16-6/h6H,1-5H2,(H2,12,13,14)
InChIKeyPNCNEBYSXWMJAI-UHFFFAOYSA-N
MW274.33 g/mol
LogP1.70
Rot. Bonds3

About 1-(1,4-dithian-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea

1-(1,4-dithian-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115684570) has the molecular formula C8H13F3N2OS2 and a molecular weight of 274.33 g/mol. Its IUPAC name is 1-(1,4-dithian-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(1,4-dithian-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115684570
Molecular FormulaC8H13F3N2OS2
Molecular Weight274.33 g/mol
Exact Mass274.04
IUPAC Name1-(1,4-dithian-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC1CSCCS1)NCC(F)(F)F
InChIInChI=1S/C8H13F3N2OS2/c9-8(10,11)5-13-7(14)12-3-6-4-15-1-2-16-6/h6H,1-5H2,(H2,12,13,14)
InChIKeyPNCNEBYSXWMJAI-UHFFFAOYSA-N
XLogP1.70
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(1,4-dithian-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea (CID 115684570) is 1-(1,4-dithian-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(1,4-dithian-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(1,4-dithian-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCC1CSCCS1)NCC(F)(F)F.
What is the InChIKey of 1-(1,4-dithian-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is PNCNEBYSXWMJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2OS2/c9-8(10,11)5-13-7(14)12-3-6-4-15-1-2-16-6/h6H,1-5H2,(H2,12,13,14).
What are the key properties of 1-(1,4-dithian-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
1-(1,4-dithian-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 274.33 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115684570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).