2-bromo-3-fluoro-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzenecarbothioamide

C13H14BrFN4S — CID 106105216

IUPAC2-bromo-3-fluoro-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzenecarbothioamide
SMILESCn1ccc(CCNc2ccc(C(N)=S)c(Br)c2F)n1
InChIInChI=1S/C13H14BrFN4S/c1-19-7-5-8(18-19)4-6-17-10-3-2-9(13(16)20)11(14)12(10)15/h2-3,5,7,17H,4,6H2,1H3,(H2,16,20)
InChIKeyWUVBWFAVIIPBEN-UHFFFAOYSA-N
MW357.25 g/mol
LogP2.61
Rot. Bonds5

About 2-bromo-3-fluoro-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzenecarbothioamide

2-bromo-3-fluoro-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzenecarbothioamide (PubChem CID 106105216) has the molecular formula C13H14BrFN4S and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzenecarbothioamide
PubChem CID106105216
Molecular FormulaC13H14BrFN4S
Molecular Weight357.25 g/mol
Exact Mass356.01
IUPAC Name2-bromo-3-fluoro-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzenecarbothioamide
SMILESCn1ccc(CCNc2ccc(C(N)=S)c(Br)c2F)n1
InChIInChI=1S/C13H14BrFN4S/c1-19-7-5-8(18-19)4-6-17-10-3-2-9(13(16)20)11(14)12(10)15/h2-3,5,7,17H,4,6H2,1H3,(H2,16,20)
InChIKeyWUVBWFAVIIPBEN-UHFFFAOYSA-N
XLogP2.61
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
CID 107535324
2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide
CID 107534476
2-bromo-3-fluoro-4-(4-imidazol-1-ylbutylamino)benzenecarbothioamide
CID 107534995
2-bromo-3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
CID 106418135
5-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzamide
CID 106106264
2-bromo-3-fluoro-4-[3-(methanesulfonamido)propylamino]benzenecarbothioamide
CID 106339106
2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107534736
2-bromo-3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
CID 107534862
2-bromo-3-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
CID 107535134
2-amino-3-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
CID 106105322
5-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
CID 106106257
2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide
CID 106010367

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzenecarbothioamide (CID 106105216) is 2-bromo-3-fluoro-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzenecarbothioamide is Cn1ccc(CCNc2ccc(C(N)=S)c(Br)c2F)n1.
What is the InChIKey of 2-bromo-3-fluoro-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzenecarbothioamide?
The InChIKey is WUVBWFAVIIPBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN4S/c1-19-7-5-8(18-19)4-6-17-10-3-2-9(13(16)20)11(14)12(10)15/h2-3,5,7,17H,4,6H2,1H3,(H2,16,20).
What are the key properties of 2-bromo-3-fluoro-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzenecarbothioamide?
2-bromo-3-fluoro-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzenecarbothioamide has a molecular weight of 357.25 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 106105216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).