2-bromo-3-fluoro-4-[methyl(3-methylsulfanylpropyl)amino]benzenecarbothioamide

C12H16BrFN2S2 — CID 114237268

IUPAC2-bromo-3-fluoro-4-[methyl(3-methylsulfanylpropyl)amino]benzenecarbothioamide
SMILESCSCCCN(C)c1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C12H16BrFN2S2/c1-16(6-3-7-18-2)9-5-4-8(12(15)17)10(13)11(9)14/h4-5H,3,6-7H2,1-2H3,(H2,15,17)
InChIKeyZUUNYQPBUGUHGS-UHFFFAOYSA-N
MW351.31 g/mol
LogP3.41
Rot. Bonds6

About 2-bromo-3-fluoro-4-[methyl(3-methylsulfanylpropyl)amino]benzenecarbothioamide

2-bromo-3-fluoro-4-[methyl(3-methylsulfanylpropyl)amino]benzenecarbothioamide (PubChem CID 114237268) has the molecular formula C12H16BrFN2S2 and a molecular weight of 351.31 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[methyl(3-methylsulfanylpropyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[methyl(3-methylsulfanylpropyl)amino]benzenecarbothioamide
PubChem CID114237268
Molecular FormulaC12H16BrFN2S2
Molecular Weight351.31 g/mol
Exact Mass349.99
IUPAC Name2-bromo-3-fluoro-4-[methyl(3-methylsulfanylpropyl)amino]benzenecarbothioamide
SMILESCSCCCN(C)c1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C12H16BrFN2S2/c1-16(6-3-7-18-2)9-5-4-8(12(15)17)10(13)11(9)14/h4-5H,3,6-7H2,1-2H3,(H2,15,17)
InChIKeyZUUNYQPBUGUHGS-UHFFFAOYSA-N
XLogP3.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-fluoro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 107534775
2-bromo-3-fluoro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 107534762
2,3-difluoro-4-[3-hydroxypropyl(methyl)amino]benzenecarbothioamide
CID 114230224
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide
CID 107535474
2-bromo-3-fluoro-4-[methyl(4-methylpentan-2-yl)amino]benzenecarbothioamide
CID 107534919
2-bromo-3-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 107535014
4-[ethyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934512
2-bromo-3-fluoro-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide
CID 107536524
2-bromo-4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarbothioamide
CID 107535123
2-bromo-3-fluoro-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide
CID 107536617
2-bromo-3-fluoro-4-(3-fluoro-N-methylanilino)benzenecarbothioamide
CID 107535021
2-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzenecarbothioamide
CID 107534949

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[methyl(3-methylsulfanylpropyl)amino]benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-[methyl(3-methylsulfanylpropyl)amino]benzenecarbothioamide (CID 114237268) is 2-bromo-3-fluoro-4-[methyl(3-methylsulfanylpropyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-[methyl(3-methylsulfanylpropyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-[methyl(3-methylsulfanylpropyl)amino]benzenecarbothioamide is CSCCCN(C)c1ccc(C(N)=S)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-[methyl(3-methylsulfanylpropyl)amino]benzenecarbothioamide?
The InChIKey is ZUUNYQPBUGUHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2S2/c1-16(6-3-7-18-2)9-5-4-8(12(15)17)10(13)11(9)14/h4-5H,3,6-7H2,1-2H3,(H2,15,17).
What are the key properties of 2-bromo-3-fluoro-4-[methyl(3-methylsulfanylpropyl)amino]benzenecarbothioamide?
2-bromo-3-fluoro-4-[methyl(3-methylsulfanylpropyl)amino]benzenecarbothioamide has a molecular weight of 351.31 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[methyl(3-methylsulfanylpropyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114237268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).