1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea

C13H15F3N2O2S — CID 111573146

IUPAC1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(NCC1(CO)CC1)Nc1ccccc1SC(F)(F)F
InChIInChI=1S/C13H15F3N2O2S/c14-13(15,16)21-10-4-2-1-3-9(10)18-11(20)17-7-12(8-19)5-6-12/h1-4,19H,5-8H2,(H2,17,18,20)
InChIKeyBXXKKOOCOZNMCG-UHFFFAOYSA-N
MW320.34 g/mol
LogP3.19
Rot. Bonds5

About 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea

1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 111573146) has the molecular formula C13H15F3N2O2S and a molecular weight of 320.34 g/mol. Its IUPAC name is 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID111573146
Molecular FormulaC13H15F3N2O2S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC Name1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(NCC1(CO)CC1)Nc1ccccc1SC(F)(F)F
InChIInChI=1S/C13H15F3N2O2S/c14-13(15,16)21-10-4-2-1-3-9(10)18-11(20)17-7-12(8-19)5-6-12/h1-4,19H,5-8H2,(H2,17,18,20)
InChIKeyBXXKKOOCOZNMCG-UHFFFAOYSA-N
XLogP3.19
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoic acid
CID 122076997
1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea
CID 97256676
2-(1-hydroxycyclopentyl)-N-[2-(trifluoromethylsulfanyl)phenyl]acetamide
CID 111537718
1-amino-N-[2-(trifluoromethylsulfanyl)phenyl]cyclopentane-1-carboxamide
CID 60866344
1-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-phenylurea
CID 110642330
1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[[1-(hydroxymethyl)cyclobutyl]methyl]urea
CID 118761811
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-pyrrolidin-1-ylphenyl)urea
CID 111572950
1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea
CID 87010332
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(trifluoromethylsulfanyl)benzamide
CID 80712294
(2R)-2-amino-N-[2-(trifluoromethylsulfanyl)phenyl]propanamide;hydrochloride
CID 119280396
1-(3-pyrazol-1-ylpropyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea
CID 87010339
4-methyl-N-[2-(trifluoromethylsulfanyl)phenyl]piperidine-4-carboxamide
CID 63121910

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea (CID 111573146) is 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea is O=C(NCC1(CO)CC1)Nc1ccccc1SC(F)(F)F.
What is the InChIKey of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is BXXKKOOCOZNMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2S/c14-13(15,16)21-10-4-2-1-3-9(10)18-11(20)17-7-12(8-19)5-6-12/h1-4,19H,5-8H2,(H2,17,18,20).
What are the key properties of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea?
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 320.34 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 111573146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).