1-(4-bromo-3-methylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea

C17H16BrF3N2S — CID 3803335

IUPAC1-(4-bromo-3-methylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
SMILESCc1cc(NC(=S)NCCc2cccc(C(F)(F)F)c2)ccc1Br
InChIInChI=1S/C17H16BrF3N2S/c1-11-9-14(5-6-15(11)18)23-16(24)22-8-7-12-3-2-4-13(10-12)17(19,20)21/h2-6,9-10H,7-8H2,1H3,(H2,22,23,24)
InChIKeySJGKEWWUXKSUDE-UHFFFAOYSA-N
MW417.29 g/mol
LogP5.31
Rot. Bonds4

About 1-(4-bromo-3-methylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea

1-(4-bromo-3-methylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea (PubChem CID 3803335) has the molecular formula C17H16BrF3N2S and a molecular weight of 417.29 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
PubChem CID3803335
Molecular FormulaC17H16BrF3N2S
Molecular Weight417.29 g/mol
Exact Mass416.02
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
SMILESCc1cc(NC(=S)NCCc2cccc(C(F)(F)F)c2)ccc1Br
InChIInChI=1S/C17H16BrF3N2S/c1-11-9-14(5-6-15(11)18)23-16(24)22-8-7-12-3-2-4-13(10-12)17(19,20)21/h2-6,9-10H,7-8H2,1H3,(H2,22,23,24)
InChIKeySJGKEWWUXKSUDE-UHFFFAOYSA-N
XLogP5.31
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.29
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(dimethylamino)phenyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
CID 5092422
1-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,4,5-trimethylphenyl)thiourea
CID 3594293
1-(3-methoxyphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
CID 3596467
1-(4-bromo-3-methylphenyl)-3-[3-(3-methylphenyl)propyl]thiourea
CID 100613394
1-(4-bromo-3-methylphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757156
1-(3-methylsulfanylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 3863786
2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 141132168
1-(4-bromo-3-methylphenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756624
N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 23512860
1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108901125
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-(4-bromo-3-methylphenyl)-3-tert-butylthiourea
CID 2797636

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea (CID 3803335) is 1-(4-bromo-3-methylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea is Cc1cc(NC(=S)NCCc2cccc(C(F)(F)F)c2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea?
The InChIKey is SJGKEWWUXKSUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF3N2S/c1-11-9-14(5-6-15(11)18)23-16(24)22-8-7-12-3-2-4-13(10-12)17(19,20)21/h2-6,9-10H,7-8H2,1H3,(H2,22,23,24).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea?
1-(4-bromo-3-methylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea has a molecular weight of 417.29 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea is sourced from PubChem (CID 3803335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).