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

C14H10F3N3OS2 — CID 2820107

IUPAC1-(4-cyano-5-methylsulfanylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCSc1sc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1C#N
InChIInChI=1S/C14H10F3N3OS2/c1-22-12-8(7-18)5-11(23-12)20-13(21)19-10-4-2-3-9(6-10)14(15,16)17/h2-6H,1H3,(H2,19,20,21)
InChIKeyAVWDDGKJJODUDV-UHFFFAOYSA-N
MW357.38 g/mol
LogP5.00
Rot. Bonds3

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

1-(4-cyano-5-methylsulfanylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 2820107) has the molecular formula C14H10F3N3OS2 and a molecular weight of 357.38 g/mol. Its IUPAC name is 1-(4-cyano-5-methylsulfanylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-cyano-5-methylsulfanylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID2820107
Molecular FormulaC14H10F3N3OS2
Molecular Weight357.38 g/mol
Exact Mass357.02
IUPAC Name1-(4-cyano-5-methylsulfanylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCSc1sc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1C#N
InChIInChI=1S/C14H10F3N3OS2/c1-22-12-8(7-18)5-11(23-12)20-13(21)19-10-4-2-3-9(6-10)14(15,16)17/h2-6H,1H3,(H2,19,20,21)
InChIKeyAVWDDGKJJODUDV-UHFFFAOYSA-N
XLogP5.00
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.38
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-5-methylsulfanylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-cyano-5-methylsulfanylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 2820107) is 1-(4-cyano-5-methylsulfanylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-cyano-5-methylsulfanylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-cyano-5-methylsulfanylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea is CSc1sc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1C#N.
What is the InChIKey of 1-(4-cyano-5-methylsulfanylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is AVWDDGKJJODUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3OS2/c1-22-12-8(7-18)5-11(23-12)20-13(21)19-10-4-2-3-9(6-10)14(15,16)17/h2-6H,1H3,(H2,19,20,21).
What are the key properties of 1-(4-cyano-5-methylsulfanylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(4-cyano-5-methylsulfanylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 357.38 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-5-methylsulfanylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2820107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).