1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea

C18H15F3N2O2S2 — CID 119099265

IUPAC1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC(O)(c1cccs1)c1cccs1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H15F3N2O2S2/c19-18(20,21)12-5-1-2-6-13(12)23-16(24)22-11-17(25,14-7-3-9-26-14)15-8-4-10-27-15/h1-10,25H,11H2,(H2,22,23,24)
InChIKeyRRJBLIVNKQAMPY-UHFFFAOYSA-N
MW412.46 g/mol
LogP4.89
Rot. Bonds5

About 1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea

1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 119099265) has the molecular formula C18H15F3N2O2S2 and a molecular weight of 412.46 g/mol. Its IUPAC name is 1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID119099265
Molecular FormulaC18H15F3N2O2S2
Molecular Weight412.46 g/mol
Exact Mass412.05
IUPAC Name1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC(O)(c1cccs1)c1cccs1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H15F3N2O2S2/c19-18(20,21)12-5-1-2-6-13(12)23-16(24)22-11-17(25,14-7-3-9-26-14)15-8-4-10-27-15/h1-10,25H,11H2,(H2,22,23,24)
InChIKeyRRJBLIVNKQAMPY-UHFFFAOYSA-N
XLogP4.89
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylethyl]-N'-[2-(trifluoromethyl)phenyl]oxamide
CID 129416791
1-(2-ethoxyphenyl)-3-[(2R)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]urea
CID 124878238
1-[2-(difluoromethoxy)phenyl]-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea
CID 111442981
2-(thiophen-2-ylmethylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3378077
1-[(4-chlorophenyl)methyl]-3-(2-hydroxy-2,2-dithiophen-2-ylethyl)urea
CID 119099264
1-[(2-thiophen-2-yl-3-pyridinyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 91625850
1-[(5-thiophen-2-ylfuran-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 121019157
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-phenylbutanamide
CID 119099245
1-prop-2-enyl-3-[2-(trifluoromethyl)phenyl]urea
CID 52591377
1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 111472761
N'-[2-(trifluoromethyl)phenyl]thiophene-2-carbohydrazide
CID 2811204

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea (CID 119099265) is 1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea is O=C(NCC(O)(c1cccs1)c1cccs1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is RRJBLIVNKQAMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2S2/c19-18(20,21)12-5-1-2-6-13(12)23-16(24)22-11-17(25,14-7-3-9-26-14)15-8-4-10-27-15/h1-10,25H,11H2,(H2,22,23,24).
What are the key properties of 1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea?
1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 412.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 119099265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).