5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide

C14H12BrFN2S — CID 114891611

IUPAC5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide
SMILESCc1c(F)cccc1Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C14H12BrFN2S/c1-8-11(16)3-2-4-12(8)18-13-6-5-9(15)7-10(13)14(17)19/h2-7,18H,1H3,(H2,17,19)
InChIKeyQZJGTAPKGPZFIV-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.27
Rot. Bonds3

About 5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide

5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide (PubChem CID 114891611) has the molecular formula C14H12BrFN2S and a molecular weight of 339.23 g/mol. Its IUPAC name is 5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide
PubChem CID114891611
Molecular FormulaC14H12BrFN2S
Molecular Weight339.23 g/mol
Exact Mass337.99
IUPAC Name5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide
SMILESCc1c(F)cccc1Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C14H12BrFN2S/c1-8-11(16)3-2-4-12(8)18-13-6-5-9(15)7-10(13)14(17)19/h2-7,18H,1H3,(H2,17,19)
InChIKeyQZJGTAPKGPZFIV-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

5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114891364
5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide
CID 103586202
2-(3-bromo-2-methylanilino)-5-fluorobenzenecarbothioamide
CID 107635471
5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide
CID 107612239
2-(4-bromo-2-methylanilino)-6-fluorobenzenecarbothioamide
CID 79512650
2-anilino-5-bromobenzenecarbothioamide
CID 114891111
2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 43555873
5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide
CID 114891146
5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide
CID 62494029
5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide
CID 114891968
5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide
CID 107574743
5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide
CID 114891166

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide (CID 114891611) is 5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide is Cc1c(F)cccc1Nc1ccc(Br)cc1C(N)=S.
What is the InChIKey of 5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide?
The InChIKey is QZJGTAPKGPZFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2S/c1-8-11(16)3-2-4-12(8)18-13-6-5-9(15)7-10(13)14(17)19/h2-7,18H,1H3,(H2,17,19).
What are the key properties of 5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide?
5-bromo-2-(3-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 5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 114891611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).