1-(2-hydroxyethyl)-1-(thian-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

C15H19F3N2O2S — CID 122150164

IUPAC1-(2-hydroxyethyl)-1-(thian-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(CCO)C1CCSCC1
InChIInChI=1S/C15H19F3N2O2S/c16-15(17,18)11-2-1-3-12(10-11)19-14(22)20(6-7-21)13-4-8-23-9-5-13/h1-3,10,13,21H,4-9H2,(H,19,22)
InChIKeyGKGVISFJHUDMHR-UHFFFAOYSA-N
MW348.39 g/mol
LogP3.43
Rot. Bonds4

About 1-(2-hydroxyethyl)-1-(thian-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-(2-hydroxyethyl)-1-(thian-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 122150164) has the molecular formula C15H19F3N2O2S and a molecular weight of 348.39 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-1-(thian-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-1-(thian-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID122150164
Molecular FormulaC15H19F3N2O2S
Molecular Weight348.39 g/mol
Exact Mass348.11
IUPAC Name1-(2-hydroxyethyl)-1-(thian-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(CCO)C1CCSCC1
InChIInChI=1S/C15H19F3N2O2S/c16-15(17,18)11-2-1-3-12(10-11)19-14(22)20(6-7-21)13-4-8-23-9-5-13/h1-3,10,13,21H,4-9H2,(H,19,22)
InChIKeyGKGVISFJHUDMHR-UHFFFAOYSA-N
XLogP3.43
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-propyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126696237
3-(3-acetylphenyl)-1-cyclopropyl-1-(2-hydroxyethyl)urea
CID 60765143
N',N'-bis(2-hydroxyethyl)-N-[3-(trifluoromethyl)phenyl]oxamide
CID 108501333
3-(3-acetylphenyl)-1-cyclobutyl-1-(2-hydroxyethyl)urea
CID 102675463
4-[3,3-diphenylpropyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]piperidine-1-carboxylic acid
CID 69321680
3-[bis(2-hydroxyethyl)amino]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 23140293
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 108989832
N-[3-(trifluoromethyl)phenyl]thian-4-amine
CID 43511245
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
1-cyclopropyl-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)urea
CID 110890918
1-(1,1-dioxothiolan-3-yl)-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea
CID 75391286
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea
CID 97246115

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-1-(thian-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-hydroxyethyl)-1-(thian-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 122150164) is 1-(2-hydroxyethyl)-1-(thian-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2-hydroxyethyl)-1-(thian-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-hydroxyethyl)-1-(thian-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)N(CCO)C1CCSCC1.
What is the InChIKey of 1-(2-hydroxyethyl)-1-(thian-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is GKGVISFJHUDMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2S/c16-15(17,18)11-2-1-3-12(10-11)19-14(22)20(6-7-21)13-4-8-23-9-5-13/h1-3,10,13,21H,4-9H2,(H,19,22).
What are the key properties of 1-(2-hydroxyethyl)-1-(thian-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(2-hydroxyethyl)-1-(thian-4-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 348.39 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-1-(thian-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 122150164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).