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

C14H20BrFN2S — CID 107534919

IUPAC2-bromo-3-fluoro-4-[methyl(4-methylpentan-2-yl)amino]benzenecarbothioamide
SMILESCC(C)CC(C)N(C)c1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C14H20BrFN2S/c1-8(2)7-9(3)18(4)11-6-5-10(14(17)19)12(15)13(11)16/h5-6,8-9H,7H2,1-4H3,(H2,17,19)
InChIKeyLGDLOEPDRDTHPB-UHFFFAOYSA-N
MW347.30 g/mol
LogP4.09
Rot. Bonds5

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

2-bromo-3-fluoro-4-[methyl(4-methylpentan-2-yl)amino]benzenecarbothioamide (PubChem CID 107534919) has the molecular formula C14H20BrFN2S and a molecular weight of 347.30 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[methyl(4-methylpentan-2-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[methyl(4-methylpentan-2-yl)amino]benzenecarbothioamide
PubChem CID107534919
Molecular FormulaC14H20BrFN2S
Molecular Weight347.30 g/mol
Exact Mass346.05
IUPAC Name2-bromo-3-fluoro-4-[methyl(4-methylpentan-2-yl)amino]benzenecarbothioamide
SMILESCC(C)CC(C)N(C)c1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C14H20BrFN2S/c1-8(2)7-9(3)18(4)11-6-5-10(14(17)19)12(15)13(11)16/h5-6,8-9H,7H2,1-4H3,(H2,17,19)
InChIKeyLGDLOEPDRDTHPB-UHFFFAOYSA-N
XLogP4.09
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 54.09
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-bromo-3-fluoro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 107534775
2-bromo-3-fluoro-4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzenecarbothioamide
CID 107535244
2-bromo-3-fluoro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 107534762
ethyl 2-(3-bromo-4-carbamothioyl-2-fluoro-N-propan-2-ylanilino)acetate
CID 107534937
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide
CID 107535474
2-bromo-3-fluoro-4-(3-fluoro-N-methylanilino)benzenecarbothioamide
CID 107535021
2-bromo-3-fluoro-4-[methyl(3-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 114237268
2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)-N-ethylacetamide
CID 107534890
ethyl 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)acetate
CID 107534917
2-bromo-3-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 107535014
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 107535799
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-[methyl(4-methylpentan-2-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-[methyl(4-methylpentan-2-yl)amino]benzenecarbothioamide (CID 107534919) is 2-bromo-3-fluoro-4-[methyl(4-methylpentan-2-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-[methyl(4-methylpentan-2-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-[methyl(4-methylpentan-2-yl)amino]benzenecarbothioamide is CC(C)CC(C)N(C)c1ccc(C(N)=S)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-[methyl(4-methylpentan-2-yl)amino]benzenecarbothioamide?
The InChIKey is LGDLOEPDRDTHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2S/c1-8(2)7-9(3)18(4)11-6-5-10(14(17)19)12(15)13(11)16/h5-6,8-9H,7H2,1-4H3,(H2,17,19).
What are the key properties of 2-bromo-3-fluoro-4-[methyl(4-methylpentan-2-yl)amino]benzenecarbothioamide?
2-bromo-3-fluoro-4-[methyl(4-methylpentan-2-yl)amino]benzenecarbothioamide has a molecular weight of 347.30 g/mol, XLogP of 4.09, 5 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-[methyl(4-methylpentan-2-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 107534919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).