2-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzenecarbothioamide

C12H11BrF4N2S — CID 107534949

IUPAC2-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(N(CC(F)(F)F)C2CC2)c(F)c1Br
InChIInChI=1S/C12H11BrF4N2S/c13-9-7(11(18)20)3-4-8(10(9)14)19(6-1-2-6)5-12(15,16)17/h3-4,6H,1-2,5H2,(H2,18,20)
InChIKeyNXWBVDSMBJTCRS-UHFFFAOYSA-N
MW371.20 g/mol
LogP3.75
Rot. Bonds4

About 2-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzenecarbothioamide

2-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzenecarbothioamide (PubChem CID 107534949) has the molecular formula C12H11BrF4N2S and a molecular weight of 371.20 g/mol. Its IUPAC name is 2-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzenecarbothioamide
PubChem CID107534949
Molecular FormulaC12H11BrF4N2S
Molecular Weight371.20 g/mol
Exact Mass369.98
IUPAC Name2-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(N(CC(F)(F)F)C2CC2)c(F)c1Br
InChIInChI=1S/C12H11BrF4N2S/c13-9-7(11(18)20)3-4-8(10(9)14)19(6-1-2-6)5-12(15,16)17/h3-4,6H,1-2,5H2,(H2,18,20)
InChIKeyNXWBVDSMBJTCRS-UHFFFAOYSA-N
XLogP3.75
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.20
LogP ≤ 53.75
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

4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 114903042
2-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 114882234
4-[cyclopropyl(propyl)amino]-2,3-difluorobenzenecarbothioamide
CID 114017810
2-bromo-4-[cyclopropyl(propyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107535820
2-(4-carbamothioyl-N-cyclopentyl-2,3-difluoroanilino)acetamide
CID 107934762
4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzonitrile
CID 107933624
2-bromo-4-[cyclopropyl(2-methylpropyl)amino]-3-fluorobenzenecarboximidamide
CID 107536413
1-N-cyclopropyl-2-fluoro-1-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine
CID 55011299
2-bromo-3-fluoro-4-[methyl(3-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 114237268
2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-fluorobenzoic acid
CID 55010433
2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929868
4-bromo-2-N-cyclopropyl-5-fluoro-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 116735744

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzenecarbothioamide?
The IUPAC name of 2-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzenecarbothioamide (CID 107534949) is 2-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(N(CC(F)(F)F)C2CC2)c(F)c1Br.
What is the InChIKey of 2-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzenecarbothioamide?
The InChIKey is NXWBVDSMBJTCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF4N2S/c13-9-7(11(18)20)3-4-8(10(9)14)19(6-1-2-6)5-12(15,16)17/h3-4,6H,1-2,5H2,(H2,18,20).
What are the key properties of 2-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzenecarbothioamide?
2-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzenecarbothioamide has a molecular weight of 371.20 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107534949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).