1-(2,2-difluoroethyl)-3-(thian-3-yl)urea

C8H14F2N2OS — CID 126778655

IUPAC1-(2,2-difluoroethyl)-3-(thian-3-yl)urea
SMILESO=C(NCC(F)F)NC1CCCSC1
InChIInChI=1S/C8H14F2N2OS/c9-7(10)4-11-8(13)12-6-2-1-3-14-5-6/h6-7H,1-5H2,(H2,11,12,13)
InChIKeyKXTDXMAQRBKNFW-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.45
Rot. Bonds3

About 1-(2,2-difluoroethyl)-3-(thian-3-yl)urea

1-(2,2-difluoroethyl)-3-(thian-3-yl)urea (PubChem CID 126778655) has the molecular formula C8H14F2N2OS and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-(thian-3-yl)urea.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-(thian-3-yl)urea
PubChem CID126778655
Molecular FormulaC8H14F2N2OS
Molecular Weight224.28 g/mol
Exact Mass224.08
IUPAC Name1-(2,2-difluoroethyl)-3-(thian-3-yl)urea
SMILESO=C(NCC(F)F)NC1CCCSC1
InChIInChI=1S/C8H14F2N2OS/c9-7(10)4-11-8(13)12-6-2-1-3-14-5-6/h6-7H,1-5H2,(H2,11,12,13)
InChIKeyKXTDXMAQRBKNFW-UHFFFAOYSA-N
XLogP1.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-(thian-3-yl)urea?
The IUPAC name of 1-(2,2-difluoroethyl)-3-(thian-3-yl)urea (CID 126778655) is 1-(2,2-difluoroethyl)-3-(thian-3-yl)urea.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-(thian-3-yl)urea?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-(thian-3-yl)urea is O=C(NCC(F)F)NC1CCCSC1.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-(thian-3-yl)urea?
The InChIKey is KXTDXMAQRBKNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2N2OS/c9-7(10)4-11-8(13)12-6-2-1-3-14-5-6/h6-7H,1-5H2,(H2,11,12,13).
What are the key properties of 1-(2,2-difluoroethyl)-3-(thian-3-yl)urea?
1-(2,2-difluoroethyl)-3-(thian-3-yl)urea has a molecular weight of 224.28 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-(thian-3-yl)urea is sourced from PubChem (CID 126778655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).