2-(2-bromo-5-fluoroanilino)-3-methylbenzenecarbothioamide

C14H12BrFN2S — CID 107635657

IUPAC2-(2-bromo-5-fluoroanilino)-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1Nc1cc(F)ccc1Br
InChIInChI=1S/C14H12BrFN2S/c1-8-3-2-4-10(14(17)19)13(8)18-12-7-9(16)5-6-11(12)15/h2-7,18H,1H3,(H2,17,19)
InChIKeyMPPQQXDKAMIWHM-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.27
Rot. Bonds3

About 2-(2-bromo-5-fluoroanilino)-3-methylbenzenecarbothioamide

2-(2-bromo-5-fluoroanilino)-3-methylbenzenecarbothioamide (PubChem CID 107635657) has the molecular formula C14H12BrFN2S and a molecular weight of 339.23 g/mol. Its IUPAC name is 2-(2-bromo-5-fluoroanilino)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(2-bromo-5-fluoroanilino)-3-methylbenzenecarbothioamide
PubChem CID107635657
Molecular FormulaC14H12BrFN2S
Molecular Weight339.23 g/mol
Exact Mass337.99
IUPAC Name2-(2-bromo-5-fluoroanilino)-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1Nc1cc(F)ccc1Br
InChIInChI=1S/C14H12BrFN2S/c1-8-3-2-4-10(14(17)19)13(8)18-12-7-9(16)5-6-11(12)15/h2-7,18H,1H3,(H2,17,19)
InChIKeyMPPQQXDKAMIWHM-UHFFFAOYSA-N
XLogP4.27
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-bromo-5-fluoroanilino)-3-methylbenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-bromo-5-fluoroanilino)pyridine-3-carbothioamide
CID 107635647
2-(2-bromo-5-fluoroanilino)-4-methoxybenzenecarbothioamide
CID 107635649
2-(3-chloro-2-methylanilino)-3-methylbenzenecarbothioamide
CID 107107691
2-bromo-6-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 114881877
2-(3-bromo-2-methylanilino)-5-fluorobenzenecarbothioamide
CID 107635471
2-(2-ethoxyanilino)-3-methylbenzenecarbothioamide
CID 107107683
3-methyl-2-(methylamino)benzenecarbothioamide
CID 107107657
2-(2,4-dimethoxyanilino)-3-methylbenzenecarbothioamide
CID 107107680
2-bromo-5-fluoro-N-(2-fluoro-6-methylphenyl)benzamide
CID 115909354
4-N-(2-bromo-5-fluorophenyl)-2-methylbenzene-1,4-diamine
CID 107634431
2-(2-bromo-4-fluoroanilino)-5-fluorobenzenecarbothioamide
CID 63672844
2-(2,6-difluoroanilino)-4-methylbenzenecarbothioamide
CID 62309240

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-fluoroanilino)-3-methylbenzenecarbothioamide?
The IUPAC name of 2-(2-bromo-5-fluoroanilino)-3-methylbenzenecarbothioamide (CID 107635657) is 2-(2-bromo-5-fluoroanilino)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(2-bromo-5-fluoroanilino)-3-methylbenzenecarbothioamide?
The canonical SMILES for 2-(2-bromo-5-fluoroanilino)-3-methylbenzenecarbothioamide is Cc1cccc(C(N)=S)c1Nc1cc(F)ccc1Br.
What is the InChIKey of 2-(2-bromo-5-fluoroanilino)-3-methylbenzenecarbothioamide?
The InChIKey is MPPQQXDKAMIWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2S/c1-8-3-2-4-10(14(17)19)13(8)18-12-7-9(16)5-6-11(12)15/h2-7,18H,1H3,(H2,17,19).
What are the key properties of 2-(2-bromo-5-fluoroanilino)-3-methylbenzenecarbothioamide?
2-(2-bromo-5-fluoroanilino)-3-methylbenzenecarbothioamide has a molecular weight of 339.23 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-fluoroanilino)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 107635657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).