1-(2-pyridin-4-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]urea

C17H18F3N3OS — CID 2798061

IUPAC1-(2-pyridin-4-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]urea
SMILESO=C(NCCc1ccncc1)NCSCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N3OS/c18-17(19,20)15-3-1-2-14(10-15)11-25-12-23-16(24)22-9-6-13-4-7-21-8-5-13/h1-5,7-8,10H,6,9,11-12H2,(H2,22,23,24)
InChIKeyBXWYLLOOJINAQT-UHFFFAOYSA-N
MW369.41 g/mol
LogP3.83
Rot. Bonds7

About 1-(2-pyridin-4-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]urea

1-(2-pyridin-4-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]urea (PubChem CID 2798061) has the molecular formula C17H18F3N3OS and a molecular weight of 369.41 g/mol. Its IUPAC name is 1-(2-pyridin-4-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]urea.

Molecular Properties

Compound Name1-(2-pyridin-4-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]urea
PubChem CID2798061
Molecular FormulaC17H18F3N3OS
Molecular Weight369.41 g/mol
Exact Mass369.11
IUPAC Name1-(2-pyridin-4-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]urea
SMILESO=C(NCCc1ccncc1)NCSCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N3OS/c18-17(19,20)15-3-1-2-14(10-15)11-25-12-23-16(24)22-9-6-13-4-7-21-8-5-13/h1-5,7-8,10H,6,9,11-12H2,(H2,22,23,24)
InChIKeyBXWYLLOOJINAQT-UHFFFAOYSA-N
XLogP3.83
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-pyridin-4-yl-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 60647921
1-(pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 36873268
1-[2-(pyridin-2-ylamino)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 38234794
1-(3-methylsulfanylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 3863786
N-propyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide
CID 78786742
1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108901125
1-[(E)-2-phenylethenyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 121264659
2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 141132168
1-[2-(3-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 108901652
1-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 970411
1-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-(2-phenylethyl)urea
CID 22282753
1-[4-(pyridin-4-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10248635

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyridin-4-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]urea?
The IUPAC name of 1-(2-pyridin-4-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]urea (CID 2798061) is 1-(2-pyridin-4-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]urea.
What is the SMILES notation for 1-(2-pyridin-4-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]urea?
The canonical SMILES for 1-(2-pyridin-4-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]urea is O=C(NCCc1ccncc1)NCSCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-pyridin-4-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]urea?
The InChIKey is BXWYLLOOJINAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3OS/c18-17(19,20)15-3-1-2-14(10-15)11-25-12-23-16(24)22-9-6-13-4-7-21-8-5-13/h1-5,7-8,10H,6,9,11-12H2,(H2,22,23,24).
What are the key properties of 1-(2-pyridin-4-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]urea?
1-(2-pyridin-4-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]urea has a molecular weight of 369.41 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyridin-4-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]urea is sourced from PubChem (CID 2798061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).