2-(4-bromo-2-methylanilino)-6-fluorobenzenecarbothioamide

C14H12BrFN2S — CID 79512650

IUPAC2-(4-bromo-2-methylanilino)-6-fluorobenzenecarbothioamide
SMILESCc1cc(Br)ccc1Nc1cccc(F)c1C(N)=S
InChIInChI=1S/C14H12BrFN2S/c1-8-7-9(15)5-6-11(8)18-12-4-2-3-10(16)13(12)14(17)19/h2-7,18H,1H3,(H2,17,19)
InChIKeyAIEIHPSAWGJTPT-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.27
Rot. Bonds3

About 2-(4-bromo-2-methylanilino)-6-fluorobenzenecarbothioamide

2-(4-bromo-2-methylanilino)-6-fluorobenzenecarbothioamide (PubChem CID 79512650) has the molecular formula C14H12BrFN2S and a molecular weight of 339.23 g/mol. Its IUPAC name is 2-(4-bromo-2-methylanilino)-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylanilino)-6-fluorobenzenecarbothioamide
PubChem CID79512650
Molecular FormulaC14H12BrFN2S
Molecular Weight339.23 g/mol
Exact Mass337.99
IUPAC Name2-(4-bromo-2-methylanilino)-6-fluorobenzenecarbothioamide
SMILESCc1cc(Br)ccc1Nc1cccc(F)c1C(N)=S
InChIInChI=1S/C14H12BrFN2S/c1-8-7-9(15)5-6-11(8)18-12-4-2-3-10(16)13(12)14(17)19/h2-7,18H,1H3,(H2,17,19)
InChIKeyAIEIHPSAWGJTPT-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-(4-bromo-2-methylanilino)-6-fluorobenzenecarbothioamide 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-(4-bromo-2-chloroanilino)-6-fluorobenzenecarbothioamide
CID 79513515
2-bromo-6-(4-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114881816
5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide
CID 114891611
2-fluoro-6-(2,4,6-trifluoroanilino)benzenecarbothioamide
CID 79520418
2-fluoro-6-(2,3,5,6-tetrafluoroanilino)benzenecarbothioamide
CID 107644915
6-(4-bromo-2-methylanilino)pyridine-2-carbothioamide
CID 64588029
2-bromo-6-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 114881877
2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 43555873
5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide
CID 103586202
2-N-(4-bromo-2-methylphenyl)benzene-1,2-diamine
CID 18404976
5-bromo-N-(2-carbamothioyl-3-methylphenyl)-2-fluorobenzamide
CID 107805652
5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114891364

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylanilino)-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-(4-bromo-2-methylanilino)-6-fluorobenzenecarbothioamide (CID 79512650) is 2-(4-bromo-2-methylanilino)-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(4-bromo-2-methylanilino)-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(4-bromo-2-methylanilino)-6-fluorobenzenecarbothioamide is Cc1cc(Br)ccc1Nc1cccc(F)c1C(N)=S.
What is the InChIKey of 2-(4-bromo-2-methylanilino)-6-fluorobenzenecarbothioamide?
The InChIKey is AIEIHPSAWGJTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2S/c1-8-7-9(15)5-6-11(8)18-12-4-2-3-10(16)13(12)14(17)19/h2-7,18H,1H3,(H2,17,19).
What are the key properties of 2-(4-bromo-2-methylanilino)-6-fluorobenzenecarbothioamide?
2-(4-bromo-2-methylanilino)-6-fluorobenzenecarbothioamide 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-(4-bromo-2-methylanilino)-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 79512650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).