3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide

C12H16F2N2OS — CID 107479915

IUPAC3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(CN(CCO)CC(F)F)c1
InChIInChI=1S/C12H16F2N2OS/c13-11(14)8-16(4-5-17)7-9-2-1-3-10(6-9)12(15)18/h1-3,6,11,17H,4-5,7-8H2,(H2,15,18)
InChIKeyURHFYZXYSXUSMS-UHFFFAOYSA-N
MW274.34 g/mol
LogP1.38
Rot. Bonds7

About 3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide

3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide (PubChem CID 107479915) has the molecular formula C12H16F2N2OS and a molecular weight of 274.34 g/mol. Its IUPAC name is 3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide
PubChem CID107479915
Molecular FormulaC12H16F2N2OS
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(CN(CCO)CC(F)F)c1
InChIInChI=1S/C12H16F2N2OS/c13-11(14)8-16(4-5-17)7-9-2-1-3-10(6-9)12(15)18/h1-3,6,11,17H,4-5,7-8H2,(H2,15,18)
InChIKeyURHFYZXYSXUSMS-UHFFFAOYSA-N
XLogP1.38
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[ethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 43273731
2-[(3-amino-4-bromophenyl)methyl-(2,2-difluoroethyl)amino]ethanol
CID 107478656
3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide
CID 82926759
4-[[benzyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide
CID 62116338
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 55011184
3-[[2,3-dihydroxypropyl(methyl)amino]methyl]benzenecarbothioamide
CID 82850304
2-[(4-bromophenyl)methyl-(2,2-difluoroethyl)amino]ethanol
CID 107484838
2-[2,2-difluoroethyl-[(2,6-dimethylphenyl)methyl]amino]ethanol
CID 107485375
4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]pyridine-2-carboximidamide
CID 107480262
3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 61235792
2-[(3-carbamothioylphenyl)methyl-propylamino]-N-methylacetamide
CID 54984391
3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 60891189

Frequently Asked Questions

What is the IUPAC name of 3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide (CID 107479915) is 3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide is NC(=S)c1cccc(CN(CCO)CC(F)F)c1.
What is the InChIKey of 3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide?
The InChIKey is URHFYZXYSXUSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2OS/c13-11(14)8-16(4-5-17)7-9-2-1-3-10(6-9)12(15)18/h1-3,6,11,17H,4-5,7-8H2,(H2,15,18).
What are the key properties of 3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide?
3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide has a molecular weight of 274.34 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 107479915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).