2-(3-bromo-2-methylanilino)-5-fluorobenzenecarbothioamide

C14H12BrFN2S — CID 107635471

IUPAC2-(3-bromo-2-methylanilino)-5-fluorobenzenecarbothioamide
SMILESCc1c(Br)cccc1Nc1ccc(F)cc1C(N)=S
InChIInChI=1S/C14H12BrFN2S/c1-8-11(15)3-2-4-12(8)18-13-6-5-9(16)7-10(13)14(17)19/h2-7,18H,1H3,(H2,17,19)
InChIKeyJYCZSTPEJYMSHQ-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.27
Rot. Bonds3

About 2-(3-bromo-2-methylanilino)-5-fluorobenzenecarbothioamide

2-(3-bromo-2-methylanilino)-5-fluorobenzenecarbothioamide (PubChem CID 107635471) has the molecular formula C14H12BrFN2S and a molecular weight of 339.23 g/mol. Its IUPAC name is 2-(3-bromo-2-methylanilino)-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(3-bromo-2-methylanilino)-5-fluorobenzenecarbothioamide
PubChem CID107635471
Molecular FormulaC14H12BrFN2S
Molecular Weight339.23 g/mol
Exact Mass337.99
IUPAC Name2-(3-bromo-2-methylanilino)-5-fluorobenzenecarbothioamide
SMILESCc1c(Br)cccc1Nc1ccc(F)cc1C(N)=S
InChIInChI=1S/C14H12BrFN2S/c1-8-11(15)3-2-4-12(8)18-13-6-5-9(16)7-10(13)14(17)19/h2-7,18H,1H3,(H2,17,19)
InChIKeyJYCZSTPEJYMSHQ-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'}

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Related Compounds

2-(2-bromo-4-fluoroanilino)-5-fluorobenzenecarbothioamide
CID 63672844
5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide
CID 114891611
2-bromo-6-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 114881877
2-(2-bromo-4-chloroanilino)-5-fluorobenzenecarbothioamide
CID 81270250
5-fluoro-2-(4-fluoroanilino)benzenecarbothioamide
CID 55233894
4-(3-bromo-2-methylanilino)-3,5-difluorobenzenecarbothioamide
CID 107635458
2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-6-fluorobenzamide
CID 114559285
2-(2-bromo-4-fluoroanilino)-5-chlorobenzenecarbothioamide
CID 63519582
2-(3-bromo-2-methylanilino)-6-methylpyridine-3-carbothioamide
CID 107635463
2-bromo-N-(2-carbamothioyl-4-fluorophenyl)benzamide
CID 82015339
2-(2-bromo-5-fluoroanilino)-3-methylbenzenecarbothioamide
CID 107635657
2-(4-bromo-2,5-difluoroanilino)-5-methylbenzenecarbothioamide
CID 107929400

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methylanilino)-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-(3-bromo-2-methylanilino)-5-fluorobenzenecarbothioamide (CID 107635471) is 2-(3-bromo-2-methylanilino)-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(3-bromo-2-methylanilino)-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(3-bromo-2-methylanilino)-5-fluorobenzenecarbothioamide is Cc1c(Br)cccc1Nc1ccc(F)cc1C(N)=S.
What is the InChIKey of 2-(3-bromo-2-methylanilino)-5-fluorobenzenecarbothioamide?
The InChIKey is JYCZSTPEJYMSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2S/c1-8-11(15)3-2-4-12(8)18-13-6-5-9(16)7-10(13)14(17)19/h2-7,18H,1H3,(H2,17,19).
What are the key properties of 2-(3-bromo-2-methylanilino)-5-fluorobenzenecarbothioamide?
2-(3-bromo-2-methylanilino)-5-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-(3-bromo-2-methylanilino)-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 107635471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).