1-[4-(methyliminomethyl)-5-methylsulfanylthiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

C15H14F3N3OS2 — CID 123395797

IUPAC1-[4-(methyliminomethyl)-5-methylsulfanylthiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESC/N=C/c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)sc1SC
InChIInChI=1S/C15H14F3N3OS2/c1-19-8-9-6-12(24-13(9)23-2)21-14(22)20-11-5-3-4-10(7-11)15(16,17)18/h3-8H,1-2H3,(H2,20,21,22)/b19-8+
InChIKeyZRBRXEPTKZEXKM-UFWORHAWSA-N
MW373.43 g/mol
LogP5.18
Rot. Bonds4

About 1-[4-(methyliminomethyl)-5-methylsulfanylthiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-(methyliminomethyl)-5-methylsulfanylthiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 123395797) has the molecular formula C15H14F3N3OS2 and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-[4-(methyliminomethyl)-5-methylsulfanylthiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(methyliminomethyl)-5-methylsulfanylthiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID123395797
Molecular FormulaC15H14F3N3OS2
Molecular Weight373.43 g/mol
Exact Mass373.05
IUPAC Name1-[4-(methyliminomethyl)-5-methylsulfanylthiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESC/N=C/c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)sc1SC
InChIInChI=1S/C15H14F3N3OS2/c1-19-8-9-6-12(24-13(9)23-2)21-14(22)20-11-5-3-4-10(7-11)15(16,17)18/h3-8H,1-2H3,(H2,20,21,22)/b19-8+
InChIKeyZRBRXEPTKZEXKM-UFWORHAWSA-N
XLogP5.18
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.43
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-methyl-5-methylsulfanylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 178016569
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082295
1-(2,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4101764
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082738
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 108886280
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]urea
CID 137303958
1-(4-benzoylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 134095686
2,3,5,6-tetrafluoro-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 170317070
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methyliminomethyl)-5-methylsulfanylthiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(methyliminomethyl)-5-methylsulfanylthiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 123395797) is 1-[4-(methyliminomethyl)-5-methylsulfanylthiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(methyliminomethyl)-5-methylsulfanylthiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(methyliminomethyl)-5-methylsulfanylthiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is C/N=C/c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)sc1SC.
What is the InChIKey of 1-[4-(methyliminomethyl)-5-methylsulfanylthiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is ZRBRXEPTKZEXKM-UFWORHAWSA-N. The full InChI is InChI=1S/C15H14F3N3OS2/c1-19-8-9-6-12(24-13(9)23-2)21-14(22)20-11-5-3-4-10(7-11)15(16,17)18/h3-8H,1-2H3,(H2,20,21,22)/b19-8+.
What are the key properties of 1-[4-(methyliminomethyl)-5-methylsulfanylthiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(methyliminomethyl)-5-methylsulfanylthiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 373.43 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methyliminomethyl)-5-methylsulfanylthiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 123395797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).