1-[(3-hydroxythiolan-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea

C13H15F3N2O2S — CID 111601490

IUPAC1-[(3-hydroxythiolan-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC1(O)CCSC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H15F3N2O2S/c14-13(15,16)9-3-1-2-4-10(9)18-11(19)17-7-12(20)5-6-21-8-12/h1-4,20H,5-8H2,(H2,17,18,19)
InChIKeyZWVWAVGPGHLYPQ-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.69
Rot. Bonds3

About 1-[(3-hydroxythiolan-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[(3-hydroxythiolan-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 111601490) has the molecular formula C13H15F3N2O2S and a molecular weight of 320.34 g/mol. Its IUPAC name is 1-[(3-hydroxythiolan-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3-hydroxythiolan-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID111601490
Molecular FormulaC13H15F3N2O2S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC Name1-[(3-hydroxythiolan-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC1(O)CCSC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H15F3N2O2S/c14-13(15,16)9-3-1-2-4-10(9)18-11(19)17-7-12(20)5-6-21-8-12/h1-4,20H,5-8H2,(H2,17,18,19)
InChIKeyZWVWAVGPGHLYPQ-UHFFFAOYSA-N
XLogP2.69
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(3-hydroxythiolan-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-(2-tert-butylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111614632
1-(2-benzylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111614647
N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-(trifluoromethyl)benzamide
CID 146080090
N-[(3-methoxythiolan-3-yl)methyl]-N'-[2-(trifluoromethyl)phenyl]oxamide
CID 90584491
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea
CID 97079912
2,6-difluoro-N-[(3-hydroxythiolan-3-yl)methyl]benzamide
CID 111597077
4-[[(3-hydroxythiolan-3-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122020349
1-[(1-hydroxycyclohexyl)methyl]-3-[2-(2,2,2-trifluoroethyl)phenyl]urea
CID 111475461
1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea
CID 134125791
1-amino-N-[2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 81167254
1-(2-fluorophenyl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 115619728
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 111601490) is 1-[(3-hydroxythiolan-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3-hydroxythiolan-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3-hydroxythiolan-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(NCC1(O)CCSC1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[(3-hydroxythiolan-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is ZWVWAVGPGHLYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2S/c14-13(15,16)9-3-1-2-4-10(9)18-11(19)17-7-12(20)5-6-21-8-12/h1-4,20H,5-8H2,(H2,17,18,19).
What are the key properties of 1-[(3-hydroxythiolan-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[(3-hydroxythiolan-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 320.34 g/mol, XLogP of 2.69, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxythiolan-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 111601490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).