2-bromo-3-fluoro-4-(3-fluoro-N-methylanilino)benzenecarbothioamide

C14H11BrF2N2S — CID 107535021

IUPAC2-bromo-3-fluoro-4-(3-fluoro-N-methylanilino)benzenecarbothioamide
SMILESCN(c1cccc(F)c1)c1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C14H11BrF2N2S/c1-19(9-4-2-3-8(16)7-9)11-6-5-10(14(18)20)12(15)13(11)17/h2-7H,1H3,(H2,18,20)
InChIKeyLZHXLPOPIDDKKS-UHFFFAOYSA-N
MW357.22 g/mol
LogP4.13
Rot. Bonds3

About 2-bromo-3-fluoro-4-(3-fluoro-N-methylanilino)benzenecarbothioamide

2-bromo-3-fluoro-4-(3-fluoro-N-methylanilino)benzenecarbothioamide (PubChem CID 107535021) has the molecular formula C14H11BrF2N2S and a molecular weight of 357.22 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(3-fluoro-N-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(3-fluoro-N-methylanilino)benzenecarbothioamide
PubChem CID107535021
Molecular FormulaC14H11BrF2N2S
Molecular Weight357.22 g/mol
Exact Mass355.98
IUPAC Name2-bromo-3-fluoro-4-(3-fluoro-N-methylanilino)benzenecarbothioamide
SMILESCN(c1cccc(F)c1)c1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C14H11BrF2N2S/c1-19(9-4-2-3-8(16)7-9)11-6-5-10(14(18)20)12(15)13(11)17/h2-7H,1H3,(H2,18,20)
InChIKeyLZHXLPOPIDDKKS-UHFFFAOYSA-N
XLogP4.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 54.13
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-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 107535014
2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzenecarbothioamide
CID 107535648
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
2,3-difluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 107934870
5-bromo-2-(3-fluoro-N-methylanilino)benzoic acid
CID 114895693
2-bromo-3-fluoro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 107534775
2-bromo-3-fluoro-4-[methyl(3-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 114237268
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide
CID 107535474
5-fluoro-2-(4-hydroxy-N-methylanilino)benzenecarbothioamide
CID 107735399
2-bromo-4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarbothioamide
CID 107535123
ethyl 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)acetate
CID 107534917

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(3-fluoro-N-methylanilino)benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-(3-fluoro-N-methylanilino)benzenecarbothioamide (CID 107535021) is 2-bromo-3-fluoro-4-(3-fluoro-N-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-(3-fluoro-N-methylanilino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-(3-fluoro-N-methylanilino)benzenecarbothioamide is CN(c1cccc(F)c1)c1ccc(C(N)=S)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-(3-fluoro-N-methylanilino)benzenecarbothioamide?
The InChIKey is LZHXLPOPIDDKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2N2S/c1-19(9-4-2-3-8(16)7-9)11-6-5-10(14(18)20)12(15)13(11)17/h2-7H,1H3,(H2,18,20).
What are the key properties of 2-bromo-3-fluoro-4-(3-fluoro-N-methylanilino)benzenecarbothioamide?
2-bromo-3-fluoro-4-(3-fluoro-N-methylanilino)benzenecarbothioamide has a molecular weight of 357.22 g/mol, XLogP of 4.13, 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-(3-fluoro-N-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 107535021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).