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

C13H18BrFN2S — CID 107534775

IUPAC2-bromo-3-fluoro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
SMILESCC(C)CCN(C)c1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C13H18BrFN2S/c1-8(2)6-7-17(3)10-5-4-9(13(16)18)11(14)12(10)15/h4-5,8H,6-7H2,1-3H3,(H2,16,18)
InChIKeyIBVBEMTWNDDHKS-UHFFFAOYSA-N
MW333.27 g/mol
LogP3.70
Rot. Bonds5

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

2-bromo-3-fluoro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide (PubChem CID 107534775) has the molecular formula C13H18BrFN2S and a molecular weight of 333.27 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
PubChem CID107534775
Molecular FormulaC13H18BrFN2S
Molecular Weight333.27 g/mol
Exact Mass332.04
IUPAC Name2-bromo-3-fluoro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
SMILESCC(C)CCN(C)c1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C13H18BrFN2S/c1-8(2)6-7-17(3)10-5-4-9(13(16)18)11(14)12(10)15/h4-5,8H,6-7H2,1-3H3,(H2,16,18)
InChIKeyIBVBEMTWNDDHKS-UHFFFAOYSA-N
XLogP3.70
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 53.70
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-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 114237268
2-bromo-3-fluoro-4-[methyl(4-methylpentan-2-yl)amino]benzenecarbothioamide
CID 107534919
2-bromo-3-fluoro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 107534762
2,3-difluoro-4-[3-hydroxypropyl(methyl)amino]benzenecarbothioamide
CID 114230224
5-chloro-2-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62494542
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide
CID 107535474
3-[methyl(3-methylbutyl)amino]pyridine-4-carbothioamide
CID 114288272
2-bromo-3-fluoro-4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzenecarbothioamide
CID 107535244
2-bromo-3-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 107535014
4-[ethyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934512
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-[methyl(3-methylbutyl)amino]benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide (CID 107534775) is 2-bromo-3-fluoro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide is CC(C)CCN(C)c1ccc(C(N)=S)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide?
The InChIKey is IBVBEMTWNDDHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2S/c1-8(2)6-7-17(3)10-5-4-9(13(16)18)11(14)12(10)15/h4-5,8H,6-7H2,1-3H3,(H2,16,18).
What are the key properties of 2-bromo-3-fluoro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide?
2-bromo-3-fluoro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide has a molecular weight of 333.27 g/mol, XLogP of 3.70, 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(3-methylbutyl)amino]benzenecarbothioamide is sourced from PubChem (CID 107534775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).