2-bromo-3-fluoro-4-(2-propylanilino)benzenecarbothioamide

C16H16BrFN2S — CID 107534872

IUPAC2-bromo-3-fluoro-4-(2-propylanilino)benzenecarbothioamide
SMILESCCCc1ccccc1Nc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C16H16BrFN2S/c1-2-5-10-6-3-4-7-12(10)20-13-9-8-11(16(19)21)14(17)15(13)18/h3-4,6-9,20H,2,5H2,1H3,(H2,19,21)
InChIKeyAGEWYEDRLRHKBG-UHFFFAOYSA-N
MW367.29 g/mol
LogP4.92
Rot. Bonds5

About 2-bromo-3-fluoro-4-(2-propylanilino)benzenecarbothioamide

2-bromo-3-fluoro-4-(2-propylanilino)benzenecarbothioamide (PubChem CID 107534872) has the molecular formula C16H16BrFN2S and a molecular weight of 367.29 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(2-propylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(2-propylanilino)benzenecarbothioamide
PubChem CID107534872
Molecular FormulaC16H16BrFN2S
Molecular Weight367.29 g/mol
Exact Mass366.02
IUPAC Name2-bromo-3-fluoro-4-(2-propylanilino)benzenecarbothioamide
SMILESCCCc1ccccc1Nc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C16H16BrFN2S/c1-2-5-10-6-3-4-7-12(10)20-13-9-8-11(16(19)21)14(17)15(13)18/h3-4,6-9,20H,2,5H2,1H3,(H2,19,21)
InChIKeyAGEWYEDRLRHKBG-UHFFFAOYSA-N
XLogP4.92
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 54.92
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-(2-ethoxyanilino)-3-fluorobenzenecarbothioamide
CID 107534515
2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107534736
2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide
CID 107534476
2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide
CID 107534526
2-bromo-4-(2,3-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 107534627
2-bromo-4-(4-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide
CID 107535436
2-bromo-4-[(3-ethyl-2-pyridinyl)methylamino]-3-fluorobenzenecarbothioamide
CID 107535317
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
4-(2-bromo-3-chloroanilino)-2,3-difluorobenzenecarbothioamide
CID 107935337
2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzenecarbothioamide
CID 107635624

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(2-propylanilino)benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-(2-propylanilino)benzenecarbothioamide (CID 107534872) is 2-bromo-3-fluoro-4-(2-propylanilino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-(2-propylanilino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-(2-propylanilino)benzenecarbothioamide is CCCc1ccccc1Nc1ccc(C(N)=S)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-(2-propylanilino)benzenecarbothioamide?
The InChIKey is AGEWYEDRLRHKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2S/c1-2-5-10-6-3-4-7-12(10)20-13-9-8-11(16(19)21)14(17)15(13)18/h3-4,6-9,20H,2,5H2,1H3,(H2,19,21).
What are the key properties of 2-bromo-3-fluoro-4-(2-propylanilino)benzenecarbothioamide?
2-bromo-3-fluoro-4-(2-propylanilino)benzenecarbothioamide has a molecular weight of 367.29 g/mol, XLogP of 4.92, 5 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-(2-propylanilino)benzenecarbothioamide is sourced from PubChem (CID 107534872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).