2-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide

C12H12BrF3N2S — CID 114882234

IUPAC2-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1N(CC(F)(F)F)C1CC1
InChIInChI=1S/C12H12BrF3N2S/c13-8-2-1-3-9(10(8)11(17)19)18(7-4-5-7)6-12(14,15)16/h1-3,7H,4-6H2,(H2,17,19)
InChIKeyXNAJRWSJKXFJTL-UHFFFAOYSA-N
MW353.21 g/mol
LogP3.61
Rot. Bonds4

About 2-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide

2-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide (PubChem CID 114882234) has the molecular formula C12H12BrF3N2S and a molecular weight of 353.21 g/mol. Its IUPAC name is 2-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
PubChem CID114882234
Molecular FormulaC12H12BrF3N2S
Molecular Weight353.21 g/mol
Exact Mass351.99
IUPAC Name2-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1N(CC(F)(F)F)C1CC1
InChIInChI=1S/C12H12BrF3N2S/c13-8-2-1-3-9(10(8)11(17)19)18(7-4-5-7)6-12(14,15)16/h1-3,7H,4-6H2,(H2,17,19)
InChIKeyXNAJRWSJKXFJTL-UHFFFAOYSA-N
XLogP3.61
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzenecarbothioamide
CID 114882097
4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 114903042
2-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzenecarbothioamide
CID 107534949
2-bromo-6-[cyclopentyl(methyl)amino]benzenecarbothioamide
CID 114881958
3-(3-bromo-2-carbamoyl-N-cyclopropylanilino)propanoic acid
CID 114880062
2-bromo-6-[cyclopropylmethyl(propyl)amino]benzenecarbothioamide
CID 114882090
2-chloro-6-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide
CID 64521753
(1R)-1-[2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-6-fluorophenyl]ethanol
CID 63372772
2-[(1S)-1-aminoethyl]-N-cyclopropyl-3-fluoro-N-(2,2,2-trifluoroethyl)aniline
CID 55189954
2-chloro-6-[cyclopropyl(propyl)amino]benzenecarbothioamide
CID 62502761
1-N-cyclopropyl-2-fluoro-1-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine
CID 55011299
2-bromo-6-(2,2,2-trifluoroethylamino)benzenecarbothioamide
CID 114881909

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide?
The IUPAC name of 2-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide (CID 114882234) is 2-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide is NC(=S)c1c(Br)cccc1N(CC(F)(F)F)C1CC1.
What is the InChIKey of 2-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide?
The InChIKey is XNAJRWSJKXFJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2S/c13-8-2-1-3-9(10(8)11(17)19)18(7-4-5-7)6-12(14,15)16/h1-3,7H,4-6H2,(H2,17,19).
What are the key properties of 2-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide?
2-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide has a molecular weight of 353.21 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114882234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).