1-[1-(2,5-difluorophenyl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea

C15H20F2N2O2S — CID 71925069

IUPAC1-[1-(2,5-difluorophenyl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
SMILESCCC(NC(=O)NCC1(O)CCSC1)c1cc(F)ccc1F
InChIInChI=1S/C15H20F2N2O2S/c1-2-13(11-7-10(16)3-4-12(11)17)19-14(20)18-8-15(21)5-6-22-9-15/h3-4,7,13,21H,2,5-6,8-9H2,1H3,(H2,18,19,20)
InChIKeyDXPGAKKZRNBWSU-UHFFFAOYSA-N
MW330.40 g/mol
LogP2.58
Rot. Bonds5

About 1-[1-(2,5-difluorophenyl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea

1-[1-(2,5-difluorophenyl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea (PubChem CID 71925069) has the molecular formula C15H20F2N2O2S and a molecular weight of 330.40 g/mol. Its IUPAC name is 1-[1-(2,5-difluorophenyl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[1-(2,5-difluorophenyl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
PubChem CID71925069
Molecular FormulaC15H20F2N2O2S
Molecular Weight330.40 g/mol
Exact Mass330.12
IUPAC Name1-[1-(2,5-difluorophenyl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
SMILESCCC(NC(=O)NCC1(O)CCSC1)c1cc(F)ccc1F
InChIInChI=1S/C15H20F2N2O2S/c1-2-13(11-7-10(16)3-4-12(11)17)19-14(20)18-8-15(21)5-6-22-9-15/h3-4,7,13,21H,2,5-6,8-9H2,1H3,(H2,18,19,20)
InChIKeyDXPGAKKZRNBWSU-UHFFFAOYSA-N
XLogP2.58
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-difluorophenyl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The IUPAC name of 1-[1-(2,5-difluorophenyl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea (CID 71925069) is 1-[1-(2,5-difluorophenyl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-[1-(2,5-difluorophenyl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The canonical SMILES for 1-[1-(2,5-difluorophenyl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea is CCC(NC(=O)NCC1(O)CCSC1)c1cc(F)ccc1F.
What is the InChIKey of 1-[1-(2,5-difluorophenyl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The InChIKey is DXPGAKKZRNBWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2S/c1-2-13(11-7-10(16)3-4-12(11)17)19-14(20)18-8-15(21)5-6-22-9-15/h3-4,7,13,21H,2,5-6,8-9H2,1H3,(H2,18,19,20).
What are the key properties of 1-[1-(2,5-difluorophenyl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
1-[1-(2,5-difluorophenyl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea has a molecular weight of 330.40 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-difluorophenyl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea is sourced from PubChem (CID 71925069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).