2-bromo-3-fluoro-4-(3-propan-2-ylanilino)benzenecarbothioamide

C16H16BrFN2S — CID 107534642

IUPAC2-bromo-3-fluoro-4-(3-propan-2-ylanilino)benzenecarbothioamide
SMILESCC(C)c1cccc(Nc2ccc(C(N)=S)c(Br)c2F)c1
InChIInChI=1S/C16H16BrFN2S/c1-9(2)10-4-3-5-11(8-10)20-13-7-6-12(16(19)21)14(17)15(13)18/h3-9,20H,1-2H3,(H2,19,21)
InChIKeyGPWUTVISVCAWJH-UHFFFAOYSA-N
MW367.29 g/mol
LogP5.09
Rot. Bonds4

About 2-bromo-3-fluoro-4-(3-propan-2-ylanilino)benzenecarbothioamide

2-bromo-3-fluoro-4-(3-propan-2-ylanilino)benzenecarbothioamide (PubChem CID 107534642) has the molecular formula C16H16BrFN2S and a molecular weight of 367.29 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(3-propan-2-ylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(3-propan-2-ylanilino)benzenecarbothioamide
PubChem CID107534642
Molecular FormulaC16H16BrFN2S
Molecular Weight367.29 g/mol
Exact Mass366.02
IUPAC Name2-bromo-3-fluoro-4-(3-propan-2-ylanilino)benzenecarbothioamide
SMILESCC(C)c1cccc(Nc2ccc(C(N)=S)c(Br)c2F)c1
InChIInChI=1S/C16H16BrFN2S/c1-9(2)10-4-3-5-11(8-10)20-13-7-6-12(16(19)21)14(17)15(13)18/h3-9,20H,1-2H3,(H2,19,21)
InChIKeyGPWUTVISVCAWJH-UHFFFAOYSA-N
XLogP5.09
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.29
LogP ≤ 55.09
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-bromo-4-(3-bromoanilino)-3-fluorobenzenecarbothioamide
CID 107534569
2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide
CID 107534614
2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide
CID 107574793
2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide
CID 107534526
4-(3-chloroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934419
2-bromo-4-(2,3-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 107534627
2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzenecarbothioamide
CID 107635624
2-bromo-4-(4-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide
CID 107535436
2,3-difluoro-4-(3-propan-2-ylanilino)benzonitrile
CID 107933319
4-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide
CID 107934438
2-bromo-3-fluoro-4-(2-propylanilino)benzenecarbothioamide
CID 107534872
2,6-dimethyl-4-(3-propan-2-ylanilino)pyridine-3-carbothioamide
CID 81061153

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(3-propan-2-ylanilino)benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-(3-propan-2-ylanilino)benzenecarbothioamide (CID 107534642) is 2-bromo-3-fluoro-4-(3-propan-2-ylanilino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-(3-propan-2-ylanilino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-(3-propan-2-ylanilino)benzenecarbothioamide is CC(C)c1cccc(Nc2ccc(C(N)=S)c(Br)c2F)c1.
What is the InChIKey of 2-bromo-3-fluoro-4-(3-propan-2-ylanilino)benzenecarbothioamide?
The InChIKey is GPWUTVISVCAWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2S/c1-9(2)10-4-3-5-11(8-10)20-13-7-6-12(16(19)21)14(17)15(13)18/h3-9,20H,1-2H3,(H2,19,21).
What are the key properties of 2-bromo-3-fluoro-4-(3-propan-2-ylanilino)benzenecarbothioamide?
2-bromo-3-fluoro-4-(3-propan-2-ylanilino)benzenecarbothioamide has a molecular weight of 367.29 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(3-propan-2-ylanilino)benzenecarbothioamide is sourced from PubChem (CID 107534642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).