1-[2-fluoro-5-(furan-2-yl)phenyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea

C16H17FN2O3S — CID 71864929

IUPAC1-[2-fluoro-5-(furan-2-yl)phenyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
SMILESO=C(NCC1(O)CCSC1)Nc1cc(-c2ccco2)ccc1F
InChIInChI=1S/C16H17FN2O3S/c17-12-4-3-11(14-2-1-6-22-14)8-13(12)19-15(20)18-9-16(21)5-7-23-10-16/h1-4,6,8,21H,5,7,9-10H2,(H2,18,19,20)
InChIKeyXIPMIFBMZCYDMG-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.08
Rot. Bonds4

About 1-[2-fluoro-5-(furan-2-yl)phenyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea

1-[2-fluoro-5-(furan-2-yl)phenyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea (PubChem CID 71864929) has the molecular formula C16H17FN2O3S and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-[2-fluoro-5-(furan-2-yl)phenyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(furan-2-yl)phenyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
PubChem CID71864929
Molecular FormulaC16H17FN2O3S
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC Name1-[2-fluoro-5-(furan-2-yl)phenyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
SMILESO=C(NCC1(O)CCSC1)Nc1cc(-c2ccco2)ccc1F
InChIInChI=1S/C16H17FN2O3S/c17-12-4-3-11(14-2-1-6-22-14)8-13(12)19-15(20)18-9-16(21)5-7-23-10-16/h1-4,6,8,21H,5,7,9-10H2,(H2,18,19,20)
InChIKeyXIPMIFBMZCYDMG-UHFFFAOYSA-N
XLogP3.08
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(furan-2-yl)phenyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The IUPAC name of 1-[2-fluoro-5-(furan-2-yl)phenyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea (CID 71864929) is 1-[2-fluoro-5-(furan-2-yl)phenyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(furan-2-yl)phenyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(furan-2-yl)phenyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea is O=C(NCC1(O)CCSC1)Nc1cc(-c2ccco2)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-(furan-2-yl)phenyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The InChIKey is XIPMIFBMZCYDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3S/c17-12-4-3-11(14-2-1-6-22-14)8-13(12)19-15(20)18-9-16(21)5-7-23-10-16/h1-4,6,8,21H,5,7,9-10H2,(H2,18,19,20).
What are the key properties of 1-[2-fluoro-5-(furan-2-yl)phenyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
1-[2-fluoro-5-(furan-2-yl)phenyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea has a molecular weight of 336.39 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(furan-2-yl)phenyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea is sourced from PubChem (CID 71864929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).