2-bromo-6-(2,2,2-trifluoroethylamino)benzenecarbothioamide

C9H8BrF3N2S — CID 114881909

IUPAC2-bromo-6-(2,2,2-trifluoroethylamino)benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1NCC(F)(F)F
InChIInChI=1S/C9H8BrF3N2S/c10-5-2-1-3-6(7(5)8(14)16)15-4-9(11,12)13/h1-3,15H,4H2,(H2,14,16)
InChIKeyHHLROLNJVMHFKW-UHFFFAOYSA-N
MW313.14 g/mol
LogP3.06
Rot. Bonds3

About 2-bromo-6-(2,2,2-trifluoroethylamino)benzenecarbothioamide

2-bromo-6-(2,2,2-trifluoroethylamino)benzenecarbothioamide (PubChem CID 114881909) has the molecular formula C9H8BrF3N2S and a molecular weight of 313.14 g/mol. Its IUPAC name is 2-bromo-6-(2,2,2-trifluoroethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-(2,2,2-trifluoroethylamino)benzenecarbothioamide
PubChem CID114881909
Molecular FormulaC9H8BrF3N2S
Molecular Weight313.14 g/mol
Exact Mass311.95
IUPAC Name2-bromo-6-(2,2,2-trifluoroethylamino)benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1NCC(F)(F)F
InChIInChI=1S/C9H8BrF3N2S/c10-5-2-1-3-6(7(5)8(14)16)15-4-9(11,12)13/h1-3,15H,4H2,(H2,14,16)
InChIKeyHHLROLNJVMHFKW-UHFFFAOYSA-N
XLogP3.06
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 53.06
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-(3-bromo-2-carbamothioylanilino)acetamide
CID 114881763
2-bromo-6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide
CID 114882691
2-bromo-6-(2-methylsulfanylpropylamino)benzenecarbothioamide
CID 114882712
2-bromo-6-[(1-ethylcyclopropyl)methylamino]benzenecarbothioamide
CID 114100289
2-bromo-6-[(5-methylthiophen-2-yl)methylamino]benzenecarbothioamide
CID 114882304
ethyl 4-(3-bromo-2-carbamothioylanilino)butanoate
CID 114882477
2-bromo-6-(dicyclopropylmethylamino)benzenecarbothioamide
CID 114882131
2-bromo-6-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
CID 114882588
2-bromo-6-[(2-chloro-6-methoxyphenyl)methylamino]benzenecarbothioamide
CID 103292612
2-bromo-6-(1-cyclopropylpropan-2-ylamino)benzenecarbothioamide
CID 114882446
2-bromo-6-(4-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114881816
2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide
CID 114881922

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2,2,2-trifluoroethylamino)benzenecarbothioamide?
The IUPAC name of 2-bromo-6-(2,2,2-trifluoroethylamino)benzenecarbothioamide (CID 114881909) is 2-bromo-6-(2,2,2-trifluoroethylamino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-(2,2,2-trifluoroethylamino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-(2,2,2-trifluoroethylamino)benzenecarbothioamide is NC(=S)c1c(Br)cccc1NCC(F)(F)F.
What is the InChIKey of 2-bromo-6-(2,2,2-trifluoroethylamino)benzenecarbothioamide?
The InChIKey is HHLROLNJVMHFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3N2S/c10-5-2-1-3-6(7(5)8(14)16)15-4-9(11,12)13/h1-3,15H,4H2,(H2,14,16).
What are the key properties of 2-bromo-6-(2,2,2-trifluoroethylamino)benzenecarbothioamide?
2-bromo-6-(2,2,2-trifluoroethylamino)benzenecarbothioamide has a molecular weight of 313.14 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2,2,2-trifluoroethylamino)benzenecarbothioamide is sourced from PubChem (CID 114881909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).