2-bromo-6-(5-fluoro-2-methylanilino)benzenecarbothioamide

C14H12BrFN2S — CID 114881877

IUPAC2-bromo-6-(5-fluoro-2-methylanilino)benzenecarbothioamide
SMILESCc1ccc(F)cc1Nc1cccc(Br)c1C(N)=S
InChIInChI=1S/C14H12BrFN2S/c1-8-5-6-9(16)7-12(8)18-11-4-2-3-10(15)13(11)14(17)19/h2-7,18H,1H3,(H2,17,19)
InChIKeySNSWJCMMRXFTKY-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.27
Rot. Bonds3

About 2-bromo-6-(5-fluoro-2-methylanilino)benzenecarbothioamide

2-bromo-6-(5-fluoro-2-methylanilino)benzenecarbothioamide (PubChem CID 114881877) has the molecular formula C14H12BrFN2S and a molecular weight of 339.23 g/mol. Its IUPAC name is 2-bromo-6-(5-fluoro-2-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-(5-fluoro-2-methylanilino)benzenecarbothioamide
PubChem CID114881877
Molecular FormulaC14H12BrFN2S
Molecular Weight339.23 g/mol
Exact Mass337.99
IUPAC Name2-bromo-6-(5-fluoro-2-methylanilino)benzenecarbothioamide
SMILESCc1ccc(F)cc1Nc1cccc(Br)c1C(N)=S
InChIInChI=1S/C14H12BrFN2S/c1-8-5-6-9(16)7-12(8)18-11-4-2-3-10(15)13(11)14(17)19/h2-7,18H,1H3,(H2,17,19)
InChIKeySNSWJCMMRXFTKY-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-bromo-6-(5-fluoro-2-methylanilino)benzenecarbothioamide 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-(3-bromo-2-methylanilino)-5-fluorobenzenecarbothioamide
CID 107635471
2-bromo-6-(4-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114881816
2-bromo-6-(2,6-dichloro-3-methylanilino)benzenecarbothioamide
CID 114881787
2-bromo-6-(2-chloro-6-methylanilino)benzenecarbothioamide
CID 114882522
2-bromo-6-(3,5-dichloro-4-fluoroanilino)benzenecarbothioamide
CID 107574800
3-fluoro-4-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 43657808
2-(4-bromo-2-methylanilino)-6-fluorobenzenecarbothioamide
CID 79512650
2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide
CID 114881922
2-(2-bromo-5-fluoroanilino)-3-methylbenzenecarbothioamide
CID 107635657
5-chloro-2-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 63519745
2-bromo-6-fluoro-N-(5-fluoro-2-methylphenyl)benzamide
CID 115678106
2-chloro-6-(2,4-difluoroanilino)benzenecarbothioamide
CID 62501097

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(5-fluoro-2-methylanilino)benzenecarbothioamide?
The IUPAC name of 2-bromo-6-(5-fluoro-2-methylanilino)benzenecarbothioamide (CID 114881877) is 2-bromo-6-(5-fluoro-2-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-(5-fluoro-2-methylanilino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-(5-fluoro-2-methylanilino)benzenecarbothioamide is Cc1ccc(F)cc1Nc1cccc(Br)c1C(N)=S.
What is the InChIKey of 2-bromo-6-(5-fluoro-2-methylanilino)benzenecarbothioamide?
The InChIKey is SNSWJCMMRXFTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2S/c1-8-5-6-9(16)7-12(8)18-11-4-2-3-10(15)13(11)14(17)19/h2-7,18H,1H3,(H2,17,19).
What are the key properties of 2-bromo-6-(5-fluoro-2-methylanilino)benzenecarbothioamide?
2-bromo-6-(5-fluoro-2-methylanilino)benzenecarbothioamide 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-bromo-6-(5-fluoro-2-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 114881877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).