1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-sulfanylphenyl)urea

C14H10ClF3N2OS — CID 108886509

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-sulfanylphenyl)urea
SMILESO=C(Nc1ccccc1S)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H10ClF3N2OS/c15-8-5-6-10(9(7-8)14(16,17)18)19-13(21)20-11-3-1-2-4-12(11)22/h1-7,22H,(H2,19,20,21)
InChIKeyUZANUWFTJADZFO-UHFFFAOYSA-N
MW346.76 g/mol
LogP5.29
Rot. Bonds2

About 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-sulfanylphenyl)urea

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-sulfanylphenyl)urea (PubChem CID 108886509) has the molecular formula C14H10ClF3N2OS and a molecular weight of 346.76 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-sulfanylphenyl)urea.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-sulfanylphenyl)urea
PubChem CID108886509
Molecular FormulaC14H10ClF3N2OS
Molecular Weight346.76 g/mol
Exact Mass346.02
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-sulfanylphenyl)urea
SMILESO=C(Nc1ccccc1S)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H10ClF3N2OS/c15-8-5-6-10(9(7-8)14(16,17)18)19-13(21)20-11-3-1-2-4-12(11)22/h1-7,22H,(H2,19,20,21)
InChIKeyUZANUWFTJADZFO-UHFFFAOYSA-N
XLogP5.29
TPSA41.13 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.76
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 108894207
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methoxyphenyl)urea
CID 108866565
N-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-difluoroacetamide
CID 103603473
1-(5-chloro-2-hydroxyphenyl)-3-(2-sulfanylphenyl)urea
CID 108886378
2-[4-chloro-2-(trifluoromethyl)anilino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 109009727
N-[4-chloro-2-(trifluoromethyl)phenyl]benzamide
CID 801878
1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108896918
1-(4-chlorophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 727784
(2S)-2-amino-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 22690588
2-chloro-N-[4-chloro-2-(trifluoromethyl)phenyl]benzamide
CID 801601
1-[2-(2-chlorophenyl)ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108900378
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea
CID 108889014

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-sulfanylphenyl)urea?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-sulfanylphenyl)urea (CID 108886509) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-sulfanylphenyl)urea.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-sulfanylphenyl)urea?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-sulfanylphenyl)urea is O=C(Nc1ccccc1S)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-sulfanylphenyl)urea?
The InChIKey is UZANUWFTJADZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2OS/c15-8-5-6-10(9(7-8)14(16,17)18)19-13(21)20-11-3-1-2-4-12(11)22/h1-7,22H,(H2,19,20,21).
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-sulfanylphenyl)urea?
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-sulfanylphenyl)urea has a molecular weight of 346.76 g/mol, XLogP of 5.29, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-sulfanylphenyl)urea is sourced from PubChem (CID 108886509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).