1,3-bis[4-(trifluoromethylsulfanyl)phenyl]urea

C15H10F6N2OS2 — CID 2732871

IUPAC1,3-bis[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1ccc(SC(F)(F)F)cc1)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H10F6N2OS2/c16-14(17,18)25-11-5-1-9(2-6-11)22-13(24)23-10-3-7-12(8-4-10)26-15(19,20)21/h1-8H,(H2,22,23,24)
InChIKeyHGHDFZQBZPKBLJ-UHFFFAOYSA-N
MW412.38 g/mol
LogP6.55
Rot. Bonds4

About 1,3-bis[4-(trifluoromethylsulfanyl)phenyl]urea

1,3-bis[4-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 2732871) has the molecular formula C15H10F6N2OS2 and a molecular weight of 412.38 g/mol. Its IUPAC name is 1,3-bis[4-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1,3-bis[4-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID2732871
Molecular FormulaC15H10F6N2OS2
Molecular Weight412.38 g/mol
Exact Mass412.01
IUPAC Name1,3-bis[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1ccc(SC(F)(F)F)cc1)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H10F6N2OS2/c16-14(17,18)25-11-5-1-9(2-6-11)22-13(24)23-10-3-7-12(8-4-10)26-15(19,20)21/h1-8H,(H2,22,23,24)
InChIKeyHGHDFZQBZPKBLJ-UHFFFAOYSA-N
XLogP6.55
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.38
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1,3-bis[4-(trifluoromethylsulfanyl)phenyl]urea (CID 2732871) is 1,3-bis[4-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1,3-bis[4-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1,3-bis[4-(trifluoromethylsulfanyl)phenyl]urea is O=C(Nc1ccc(SC(F)(F)F)cc1)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 1,3-bis[4-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is HGHDFZQBZPKBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6N2OS2/c16-14(17,18)25-11-5-1-9(2-6-11)22-13(24)23-10-3-7-12(8-4-10)26-15(19,20)21/h1-8H,(H2,22,23,24).
What are the key properties of 1,3-bis[4-(trifluoromethylsulfanyl)phenyl]urea?
1,3-bis[4-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 412.38 g/mol, XLogP of 6.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 2732871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).