1-[4-(trifluoromethylsulfanyl)phenyl]-3-(3,4,5-trifluorophenyl)urea

C14H8F6N2OS — CID 71568663

IUPAC1-[4-(trifluoromethylsulfanyl)phenyl]-3-(3,4,5-trifluorophenyl)urea
SMILESO=C(Nc1ccc(SC(F)(F)F)cc1)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H8F6N2OS/c15-10-5-8(6-11(16)12(10)17)22-13(23)21-7-1-3-9(4-2-7)24-14(18,19)20/h1-6H,(H2,21,22,23)
InChIKeyOOZLGMJCUOMXGC-UHFFFAOYSA-N
MW366.29 g/mol
LogP5.36
Rot. Bonds3

About 1-[4-(trifluoromethylsulfanyl)phenyl]-3-(3,4,5-trifluorophenyl)urea

1-[4-(trifluoromethylsulfanyl)phenyl]-3-(3,4,5-trifluorophenyl)urea (PubChem CID 71568663) has the molecular formula C14H8F6N2OS and a molecular weight of 366.29 g/mol. Its IUPAC name is 1-[4-(trifluoromethylsulfanyl)phenyl]-3-(3,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(trifluoromethylsulfanyl)phenyl]-3-(3,4,5-trifluorophenyl)urea
PubChem CID71568663
Molecular FormulaC14H8F6N2OS
Molecular Weight366.29 g/mol
Exact Mass366.03
IUPAC Name1-[4-(trifluoromethylsulfanyl)phenyl]-3-(3,4,5-trifluorophenyl)urea
SMILESO=C(Nc1ccc(SC(F)(F)F)cc1)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H8F6N2OS/c15-10-5-8(6-11(16)12(10)17)22-13(23)21-7-1-3-9(4-2-7)24-14(18,19)20/h1-6H,(H2,21,22,23)
InChIKeyOOZLGMJCUOMXGC-UHFFFAOYSA-N
XLogP5.36
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.29
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-[4-(trifluoromethylsulfanyl)phenyl]-3-(3,4,5-trifluorophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(trifluoromethylsulfanyl)phenyl]carbamic acid
CID 146357026
1-[4-(aminomethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea
CID 62811695
1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 3533821
2-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanoate
CID 86595327
1-(4-chlorophenyl)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]urea
CID 172617529
[4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate
CID 19433261
5-chloro-4-fluoro-2-hydroxy-N-[4-(trifluoromethylsulfanyl)phenyl]benzamide
CID 166523086
(E)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid
CID 699500
1-[(3-bromophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 3775180
1-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 122315913
2-methoxy-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide
CID 60719081
3-chloro-2,2-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]propanamide
CID 63680173

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethylsulfanyl)phenyl]-3-(3,4,5-trifluorophenyl)urea?
The IUPAC name of 1-[4-(trifluoromethylsulfanyl)phenyl]-3-(3,4,5-trifluorophenyl)urea (CID 71568663) is 1-[4-(trifluoromethylsulfanyl)phenyl]-3-(3,4,5-trifluorophenyl)urea.
What is the SMILES notation for 1-[4-(trifluoromethylsulfanyl)phenyl]-3-(3,4,5-trifluorophenyl)urea?
The canonical SMILES for 1-[4-(trifluoromethylsulfanyl)phenyl]-3-(3,4,5-trifluorophenyl)urea is O=C(Nc1ccc(SC(F)(F)F)cc1)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-[4-(trifluoromethylsulfanyl)phenyl]-3-(3,4,5-trifluorophenyl)urea?
The InChIKey is OOZLGMJCUOMXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6N2OS/c15-10-5-8(6-11(16)12(10)17)22-13(23)21-7-1-3-9(4-2-7)24-14(18,19)20/h1-6H,(H2,21,22,23).
What are the key properties of 1-[4-(trifluoromethylsulfanyl)phenyl]-3-(3,4,5-trifluorophenyl)urea?
1-[4-(trifluoromethylsulfanyl)phenyl]-3-(3,4,5-trifluorophenyl)urea has a molecular weight of 366.29 g/mol, XLogP of 5.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethylsulfanyl)phenyl]-3-(3,4,5-trifluorophenyl)urea is sourced from PubChem (CID 71568663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).