1-[4-(3,4-difluorophenyl)sulfanylphenyl]-3-(1,3-oxazol-5-ylmethyl)urea

C17H13F2N3O2S — CID 135231588

IUPAC1-[4-(3,4-difluorophenyl)sulfanylphenyl]-3-(1,3-oxazol-5-ylmethyl)urea
SMILESO=C(NCc1cnco1)Nc1ccc(Sc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C17H13F2N3O2S/c18-15-6-5-14(7-16(15)19)25-13-3-1-11(2-4-13)22-17(23)21-9-12-8-20-10-24-12/h1-8,10H,9H2,(H2,21,22,23)
InChIKeyUYDUGSNMAILQFY-UHFFFAOYSA-N
MW361.37 g/mol
LogP4.43
Rot. Bonds5

About 1-[4-(3,4-difluorophenyl)sulfanylphenyl]-3-(1,3-oxazol-5-ylmethyl)urea

1-[4-(3,4-difluorophenyl)sulfanylphenyl]-3-(1,3-oxazol-5-ylmethyl)urea (PubChem CID 135231588) has the molecular formula C17H13F2N3O2S and a molecular weight of 361.37 g/mol. Its IUPAC name is 1-[4-(3,4-difluorophenyl)sulfanylphenyl]-3-(1,3-oxazol-5-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(3,4-difluorophenyl)sulfanylphenyl]-3-(1,3-oxazol-5-ylmethyl)urea
PubChem CID135231588
Molecular FormulaC17H13F2N3O2S
Molecular Weight361.37 g/mol
Exact Mass361.07
IUPAC Name1-[4-(3,4-difluorophenyl)sulfanylphenyl]-3-(1,3-oxazol-5-ylmethyl)urea
SMILESO=C(NCc1cnco1)Nc1ccc(Sc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C17H13F2N3O2S/c18-15-6-5-14(7-16(15)19)25-13-3-1-11(2-4-13)22-17(23)21-9-12-8-20-10-24-12/h1-8,10H,9H2,(H2,21,22,23)
InChIKeyUYDUGSNMAILQFY-UHFFFAOYSA-N
XLogP4.43
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)phenyl]-3-(1,3-oxazol-5-ylmethyl)urea
CID 135231359
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-oxazol-5-ylmethyl)urea
CID 135231204
1-[4-[(5-methyl-2-pyridinyl)sulfonyl]phenyl]-3-(1,3-oxazol-5-ylmethyl)urea
CID 142402048
1-(1,3-oxazol-5-ylmethyl)-3-[4-[[1-(oxetan-3-yl)piperidin-4-yl]methyl]phenyl]urea
CID 171824773
1-ethyl-3-[4-[4-(ethylcarbamoylamino)phenyl]sulfanylphenyl]urea
CID 27276347
1-(1,3-oxazol-5-ylmethyl)-3-[4-[2-[4-[4-[3-[4-(1,3-oxazol-5-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]phenyl]phenyl]phenyl]sulfonylphenyl]urea
CID 135231477
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-(3,4-difluorophenyl)urea
CID 163364545
1-[[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]methyl]-3-(4-fluorophenyl)urea
CID 2812307
1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 3533821
1-(3,4-difluorophenyl)-3-[(6-methyl-2-pyridinyl)methyl]urea
CID 47258349
N-(3,4-difluorophenyl)-5-(furan-2-ylmethylamino)pyridine-3-carboxamide
CID 109231628
5-N-(4-fluorophenyl)-3-N-(furan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 109104908

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorophenyl)sulfanylphenyl]-3-(1,3-oxazol-5-ylmethyl)urea?
The IUPAC name of 1-[4-(3,4-difluorophenyl)sulfanylphenyl]-3-(1,3-oxazol-5-ylmethyl)urea (CID 135231588) is 1-[4-(3,4-difluorophenyl)sulfanylphenyl]-3-(1,3-oxazol-5-ylmethyl)urea.
What is the SMILES notation for 1-[4-(3,4-difluorophenyl)sulfanylphenyl]-3-(1,3-oxazol-5-ylmethyl)urea?
The canonical SMILES for 1-[4-(3,4-difluorophenyl)sulfanylphenyl]-3-(1,3-oxazol-5-ylmethyl)urea is O=C(NCc1cnco1)Nc1ccc(Sc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 1-[4-(3,4-difluorophenyl)sulfanylphenyl]-3-(1,3-oxazol-5-ylmethyl)urea?
The InChIKey is UYDUGSNMAILQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O2S/c18-15-6-5-14(7-16(15)19)25-13-3-1-11(2-4-13)22-17(23)21-9-12-8-20-10-24-12/h1-8,10H,9H2,(H2,21,22,23).
What are the key properties of 1-[4-(3,4-difluorophenyl)sulfanylphenyl]-3-(1,3-oxazol-5-ylmethyl)urea?
1-[4-(3,4-difluorophenyl)sulfanylphenyl]-3-(1,3-oxazol-5-ylmethyl)urea has a molecular weight of 361.37 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluorophenyl)sulfanylphenyl]-3-(1,3-oxazol-5-ylmethyl)urea is sourced from PubChem (CID 135231588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).