1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea

C15H16F3N3O2S — CID 55793336

IUPAC1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea
SMILESCc1ccc(CNC(=O)NCc2cccnc2OCC(F)(F)F)s1
InChIInChI=1S/C15H16F3N3O2S/c1-10-4-5-12(24-10)8-21-14(22)20-7-11-3-2-6-19-13(11)23-9-15(16,17)18/h2-6H,7-9H2,1H3,(H2,20,21,22)
InChIKeyXCWLWIJWEMSUJR-UHFFFAOYSA-N
MW359.37 g/mol
LogP3.39
Rot. Bonds6

About 1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea

1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea (PubChem CID 55793336) has the molecular formula C15H16F3N3O2S and a molecular weight of 359.37 g/mol. Its IUPAC name is 1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea
PubChem CID55793336
Molecular FormulaC15H16F3N3O2S
Molecular Weight359.37 g/mol
Exact Mass359.09
IUPAC Name1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea
SMILESCc1ccc(CNC(=O)NCc2cccnc2OCC(F)(F)F)s1
InChIInChI=1S/C15H16F3N3O2S/c1-10-4-5-12(24-10)8-21-14(22)20-7-11-3-2-6-19-13(11)23-9-15(16,17)18/h2-6H,7-9H2,1H3,(H2,20,21,22)
InChIKeyXCWLWIJWEMSUJR-UHFFFAOYSA-N
XLogP3.39
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea with MolForge

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Related Compounds

2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111897404
1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea
CID 35672961
1-(5-propyl-1,3,4-thiadiazol-2-yl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea
CID 86987720
1-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea
CID 94029250
(2R)-2-amino-3-hydroxy-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide
CID 142480215
2-hydroxy-5-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide
CID 37297652
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 134006403
(2R)-2-pyrazol-1-yl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide
CID 94022211
2-phenylsulfanyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide
CID 55613812
2,2,2-trifluoroethyl N-[(2-methoxy-3-pyridinyl)methyl]carbamate
CID 65173933
2-propan-2-ylsulfanyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide
CID 55613755
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide
CID 46447470

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea (CID 55793336) is 1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea is Cc1ccc(CNC(=O)NCc2cccnc2OCC(F)(F)F)s1.
What is the InChIKey of 1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea?
The InChIKey is XCWLWIJWEMSUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2S/c1-10-4-5-12(24-10)8-21-14(22)20-7-11-3-2-6-19-13(11)23-9-15(16,17)18/h2-6H,7-9H2,1H3,(H2,20,21,22).
What are the key properties of 1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea?
1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea has a molecular weight of 359.37 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 55793336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).