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

C14H9Cl2F3N2OS — CID 2054263

IUPAC1-(3,4-dichlorophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1ccc(SC(F)(F)F)cc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H9Cl2F3N2OS/c15-11-6-3-9(7-12(11)16)21-13(22)20-8-1-4-10(5-2-8)23-14(17,18)19/h1-7H,(H2,20,21,22)
InChIKeyVQPATPOMUCRCHO-UHFFFAOYSA-N
MW381.21 g/mol
LogP6.25
Rot. Bonds3

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

1-(3,4-dichlorophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 2054263) has the molecular formula C14H9Cl2F3N2OS and a molecular weight of 381.21 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID2054263
Molecular FormulaC14H9Cl2F3N2OS
Molecular Weight381.21 g/mol
Exact Mass379.98
IUPAC Name1-(3,4-dichlorophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1ccc(SC(F)(F)F)cc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H9Cl2F3N2OS/c15-11-6-3-9(7-12(11)16)21-13(22)20-8-1-4-10(5-2-8)23-14(17,18)19/h1-7H,(H2,20,21,22)
InChIKeyVQPATPOMUCRCHO-UHFFFAOYSA-N
XLogP6.25
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.21
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea (CID 2054263) is 1-(3,4-dichlorophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea is O=C(Nc1ccc(SC(F)(F)F)cc1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is VQPATPOMUCRCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F3N2OS/c15-11-6-3-9(7-12(11)16)21-13(22)20-8-1-4-10(5-2-8)23-14(17,18)19/h1-7H,(H2,20,21,22).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
1-(3,4-dichlorophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 381.21 g/mol, XLogP of 6.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 2054263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).