2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide

C15H14BrFN2S — CID 107534736

IUPAC2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide
SMILESCc1ccccc1CNc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C15H14BrFN2S/c1-9-4-2-3-5-10(9)8-19-12-7-6-11(15(18)20)13(16)14(12)17/h2-7,19H,8H2,1H3,(H2,18,20)
InChIKeyHGIWDDAKWZMYKA-UHFFFAOYSA-N
MW353.26 g/mol
LogP4.14
Rot. Bonds4

About 2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide

2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide (PubChem CID 107534736) has the molecular formula C15H14BrFN2S and a molecular weight of 353.26 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide
PubChem CID107534736
Molecular FormulaC15H14BrFN2S
Molecular Weight353.26 g/mol
Exact Mass352.00
IUPAC Name2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide
SMILESCc1ccccc1CNc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C15H14BrFN2S/c1-9-4-2-3-5-10(9)8-19-12-7-6-11(15(18)20)13(16)14(12)17/h2-7,19H,8H2,1H3,(H2,18,20)
InChIKeyHGIWDDAKWZMYKA-UHFFFAOYSA-N
XLogP4.14
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 54.14
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-3-fluoro-4-(propylamino)benzenecarbothioamide
CID 107534476
2-bromo-4-[(3-ethyl-2-pyridinyl)methylamino]-3-fluorobenzenecarbothioamide
CID 107535317
2-bromo-3-fluoro-4-(2-propylanilino)benzenecarbothioamide
CID 107534872
2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide
CID 106010367
2-bromo-3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
CID 107534862
5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 62492832
2-fluoro-6-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 79512483
2-bromo-3-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
CID 107535324
2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide
CID 107535302
2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide
CID 107534526
3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107107914
2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide
CID 107534614

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide (CID 107534736) is 2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide is Cc1ccccc1CNc1ccc(C(N)=S)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide?
The InChIKey is HGIWDDAKWZMYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2S/c1-9-4-2-3-5-10(9)8-19-12-7-6-11(15(18)20)13(16)14(12)17/h2-7,19H,8H2,1H3,(H2,18,20).
What are the key properties of 2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide?
2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide has a molecular weight of 353.26 g/mol, XLogP of 4.14, 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-[(2-methylphenyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 107534736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).