4-(3-bromo-5-methylanilino)-3-fluorobenzenecarbothioamide

C14H12BrFN2S — CID 107583698

IUPAC4-(3-bromo-5-methylanilino)-3-fluorobenzenecarbothioamide
SMILESCc1cc(Br)cc(Nc2ccc(C(N)=S)cc2F)c1
InChIInChI=1S/C14H12BrFN2S/c1-8-4-10(15)7-11(5-8)18-13-3-2-9(14(17)19)6-12(13)16/h2-7,18H,1H3,(H2,17,19)
InChIKeySKUBLMHOGOOHTN-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.27
Rot. Bonds3

About 4-(3-bromo-5-methylanilino)-3-fluorobenzenecarbothioamide

4-(3-bromo-5-methylanilino)-3-fluorobenzenecarbothioamide (PubChem CID 107583698) has the molecular formula C14H12BrFN2S and a molecular weight of 339.23 g/mol. Its IUPAC name is 4-(3-bromo-5-methylanilino)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(3-bromo-5-methylanilino)-3-fluorobenzenecarbothioamide
PubChem CID107583698
Molecular FormulaC14H12BrFN2S
Molecular Weight339.23 g/mol
Exact Mass337.99
IUPAC Name4-(3-bromo-5-methylanilino)-3-fluorobenzenecarbothioamide
SMILESCc1cc(Br)cc(Nc2ccc(C(N)=S)cc2F)c1
InChIInChI=1S/C14H12BrFN2S/c1-8-4-10(15)7-11(5-8)18-13-3-2-9(14(17)19)6-12(13)16/h2-7,18H,1H3,(H2,17,19)
InChIKeySKUBLMHOGOOHTN-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

4-(3-bromo-5-methylanilino)-3,5-difluorobenzenecarbothioamide
CID 107583711
3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 82803841
4-(3,5-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657752
4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide
CID 63519945
4-(2,5-dibromoanilino)-3-fluorobenzenecarbothioamide
CID 63519420
4-(2-fluoro-4-methylanilino)-3-methylbenzenecarbothioamide
CID 54933865
4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 43657806
4-[3-(dimethylamino)-4-methylanilino]-3-fluorobenzenecarbothioamide
CID 115377751
3-fluoro-4-(methylamino)benzenecarbothioamide
CID 43657682
3-fluoro-4-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 43657808
3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide
CID 82804614
3,5-dibromo-N-(4-carbamothioyl-2-fluorophenyl)benzamide
CID 107972262

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-methylanilino)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(3-bromo-5-methylanilino)-3-fluorobenzenecarbothioamide (CID 107583698) is 4-(3-bromo-5-methylanilino)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(3-bromo-5-methylanilino)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(3-bromo-5-methylanilino)-3-fluorobenzenecarbothioamide is Cc1cc(Br)cc(Nc2ccc(C(N)=S)cc2F)c1.
What is the InChIKey of 4-(3-bromo-5-methylanilino)-3-fluorobenzenecarbothioamide?
The InChIKey is SKUBLMHOGOOHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2S/c1-8-4-10(15)7-11(5-8)18-13-3-2-9(14(17)19)6-12(13)16/h2-7,18H,1H3,(H2,17,19).
What are the key properties of 4-(3-bromo-5-methylanilino)-3-fluorobenzenecarbothioamide?
4-(3-bromo-5-methylanilino)-3-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 4-(3-bromo-5-methylanilino)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107583698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).