5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzenecarbothioamide

C13H14F4N2S — CID 107879322

IUPAC5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(CN(CC(F)(F)F)C2CC2)ccc1F
InChIInChI=1S/C13H14F4N2S/c14-11-4-1-8(5-10(11)12(18)20)6-19(9-2-3-9)7-13(15,16)17/h1,4-5,9H,2-3,6-7H2,(H2,18,20)
InChIKeyNIDKMQDMGILGBL-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.99
Rot. Bonds5

About 5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzenecarbothioamide

5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107879322) has the molecular formula C13H14F4N2S and a molecular weight of 306.33 g/mol. Its IUPAC name is 5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzenecarbothioamide
PubChem CID107879322
Molecular FormulaC13H14F4N2S
Molecular Weight306.33 g/mol
Exact Mass306.08
IUPAC Name5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(CN(CC(F)(F)F)C2CC2)ccc1F
InChIInChI=1S/C13H14F4N2S/c14-11-4-1-8(5-10(11)12(18)20)6-19(9-2-3-9)7-13(15,16)17/h1,4-5,9H,2-3,6-7H2,(H2,18,20)
InChIKeyNIDKMQDMGILGBL-UHFFFAOYSA-N
XLogP2.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.99
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

5-[[cyclopropyl(2-methoxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879268
5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879297
5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879316
5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879514
4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-methylaniline
CID 55009014
2-[4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]acetohydrazide
CID 105351807
2-[cyclopentyl-[(3,4-difluorophenyl)methyl]amino]ethanethioamide
CID 82919269
2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107879377
3-[(3-chloro-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 103038003
3-[(3-bromo-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 54997392
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide
CID 107879201
2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzenecarbothioamide
CID 107879242

Frequently Asked Questions

What is the IUPAC name of 5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzenecarbothioamide (CID 107879322) is 5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzenecarbothioamide is NC(=S)c1cc(CN(CC(F)(F)F)C2CC2)ccc1F.
What is the InChIKey of 5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is NIDKMQDMGILGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2S/c14-11-4-1-8(5-10(11)12(18)20)6-19(9-2-3-9)7-13(15,16)17/h1,4-5,9H,2-3,6-7H2,(H2,18,20).
What are the key properties of 5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 306.33 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107879322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).