2-bromo-3-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide

C16H16BrFN2S — CID 107535014

IUPAC2-bromo-3-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
SMILESCc1cc(C)cc(N(C)c2ccc(C(N)=S)c(Br)c2F)c1
InChIInChI=1S/C16H16BrFN2S/c1-9-6-10(2)8-11(7-9)20(3)13-5-4-12(16(19)21)14(17)15(13)18/h4-8H,1-3H3,(H2,19,21)
InChIKeyGXIMWILQTVBBSV-UHFFFAOYSA-N
MW367.29 g/mol
LogP4.61
Rot. Bonds3

About 2-bromo-3-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide

2-bromo-3-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide (PubChem CID 107535014) has the molecular formula C16H16BrFN2S and a molecular weight of 367.29 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
PubChem CID107535014
Molecular FormulaC16H16BrFN2S
Molecular Weight367.29 g/mol
Exact Mass366.02
IUPAC Name2-bromo-3-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
SMILESCc1cc(C)cc(N(C)c2ccc(C(N)=S)c(Br)c2F)c1
InChIInChI=1S/C16H16BrFN2S/c1-9-6-10(2)8-11(7-9)20(3)13-5-4-12(16(19)21)14(17)15(13)18/h4-8H,1-3H3,(H2,19,21)
InChIKeyGXIMWILQTVBBSV-UHFFFAOYSA-N
XLogP4.61
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 107934870
2-bromo-3-fluoro-4-(3-fluoro-N-methylanilino)benzenecarbothioamide
CID 107535021
4-bromo-2-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 114903105
2-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 115368225
2-bromo-3-fluoro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 107534775
2-bromo-3-fluoro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 107534762
2-bromo-3-fluoro-4-[methyl(4-methylpentan-2-yl)amino]benzenecarbothioamide
CID 107534919
ethyl 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)acetate
CID 107534917
2-bromo-3-fluoro-4-[methyl(3-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 114237268
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide
CID 107535474
ethyl 2-(3-bromo-4-carbamothioyl-2-fluoro-N-propan-2-ylanilino)acetate
CID 107534937
2-bromo-4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarbothioamide
CID 107535123

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide (CID 107535014) is 2-bromo-3-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide is Cc1cc(C)cc(N(C)c2ccc(C(N)=S)c(Br)c2F)c1.
What is the InChIKey of 2-bromo-3-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide?
The InChIKey is GXIMWILQTVBBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2S/c1-9-6-10(2)8-11(7-9)20(3)13-5-4-12(16(19)21)14(17)15(13)18/h4-8H,1-3H3,(H2,19,21).
What are the key properties of 2-bromo-3-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide?
2-bromo-3-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide has a molecular weight of 367.29 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide is sourced from PubChem (CID 107535014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).