1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-[(1-hydroxycyclobutyl)methyl]urea

C14H17F3N2O2S — CID 111437801

IUPAC1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-[(1-hydroxycyclobutyl)methyl]urea
SMILESO=C(NCC1(O)CCC1)Nc1cc(F)ccc1SCC(F)F
InChIInChI=1S/C14H17F3N2O2S/c15-9-2-3-11(22-7-12(16)17)10(6-9)19-13(20)18-8-14(21)4-1-5-14/h2-3,6,12,21H,1,4-5,7-8H2,(H2,18,19,20)
InChIKeyMTYUFBNKCOYSNF-UHFFFAOYSA-N
MW334.36 g/mol
LogP3.22
Rot. Bonds6

About 1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-[(1-hydroxycyclobutyl)methyl]urea

1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-[(1-hydroxycyclobutyl)methyl]urea (PubChem CID 111437801) has the molecular formula C14H17F3N2O2S and a molecular weight of 334.36 g/mol. Its IUPAC name is 1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-[(1-hydroxycyclobutyl)methyl]urea.

Molecular Properties

Compound Name1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-[(1-hydroxycyclobutyl)methyl]urea
PubChem CID111437801
Molecular FormulaC14H17F3N2O2S
Molecular Weight334.36 g/mol
Exact Mass334.10
IUPAC Name1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-[(1-hydroxycyclobutyl)methyl]urea
SMILESO=C(NCC1(O)CCC1)Nc1cc(F)ccc1SCC(F)F
InChIInChI=1S/C14H17F3N2O2S/c15-9-2-3-11(22-7-12(16)17)10(6-9)19-13(20)18-8-14(21)4-1-5-14/h2-3,6,12,21H,1,4-5,7-8H2,(H2,18,19,20)
InChIKeyMTYUFBNKCOYSNF-UHFFFAOYSA-N
XLogP3.22
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-difluorophenyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 61238526
1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111474919
N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-2-hydroxycyclopentane-1-carboxamide
CID 110015903
1-(2-cyanoethyl)-1-cyclopropyl-3-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]urea
CID 71992086
N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-2-(methylamino)acetamide
CID 119795114
1-(2-fluorophenyl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 115619728
2-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]pentanamide;hydrochloride
CID 119330052
1-[(1-hydroxycyclobutyl)methyl]-3-(2,3,4-trifluorophenyl)urea
CID 111437480
3-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]cyclohexane-1-carboxamide
CID 119795110
(3aS,6aR)-2-[[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122085155
1-[2-(cyclopropylmethoxy)-4-fluorophenyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111453694
1-(5-chloro-2-fluorophenyl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936278

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-[(1-hydroxycyclobutyl)methyl]urea?
The IUPAC name of 1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-[(1-hydroxycyclobutyl)methyl]urea (CID 111437801) is 1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-[(1-hydroxycyclobutyl)methyl]urea.
What is the SMILES notation for 1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-[(1-hydroxycyclobutyl)methyl]urea?
The canonical SMILES for 1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-[(1-hydroxycyclobutyl)methyl]urea is O=C(NCC1(O)CCC1)Nc1cc(F)ccc1SCC(F)F.
What is the InChIKey of 1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-[(1-hydroxycyclobutyl)methyl]urea?
The InChIKey is MTYUFBNKCOYSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2S/c15-9-2-3-11(22-7-12(16)17)10(6-9)19-13(20)18-8-14(21)4-1-5-14/h2-3,6,12,21H,1,4-5,7-8H2,(H2,18,19,20).
What are the key properties of 1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-[(1-hydroxycyclobutyl)methyl]urea?
1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-[(1-hydroxycyclobutyl)methyl]urea has a molecular weight of 334.36 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-3-[(1-hydroxycyclobutyl)methyl]urea is sourced from PubChem (CID 111437801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).