3-[(2,3-difluorophenyl)methyl-methylamino]butanethioamide

C12H16F2N2S — CID 55176274

IUPAC3-[(2,3-difluorophenyl)methyl-methylamino]butanethioamide
SMILESCC(CC(N)=S)N(C)Cc1cccc(F)c1F
InChIInChI=1S/C12H16F2N2S/c1-8(6-11(15)17)16(2)7-9-4-3-5-10(13)12(9)14/h3-5,8H,6-7H2,1-2H3,(H2,15,17)
InChIKeyUMWFESNEYXEROG-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.46
Rot. Bonds5

About 3-[(2,3-difluorophenyl)methyl-methylamino]butanethioamide

3-[(2,3-difluorophenyl)methyl-methylamino]butanethioamide (PubChem CID 55176274) has the molecular formula C12H16F2N2S and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-[(2,3-difluorophenyl)methyl-methylamino]butanethioamide.

Molecular Properties

Compound Name3-[(2,3-difluorophenyl)methyl-methylamino]butanethioamide
PubChem CID55176274
Molecular FormulaC12H16F2N2S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name3-[(2,3-difluorophenyl)methyl-methylamino]butanethioamide
SMILESCC(CC(N)=S)N(C)Cc1cccc(F)c1F
InChIInChI=1S/C12H16F2N2S/c1-8(6-11(15)17)16(2)7-9-4-3-5-10(13)12(9)14/h3-5,8H,6-7H2,1-2H3,(H2,15,17)
InChIKeyUMWFESNEYXEROG-UHFFFAOYSA-N
XLogP2.46
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.46
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

N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluoro-N-methylbenzamide
CID 63223093
3-[methyl(pyridin-2-ylmethyl)amino]butanethioamide
CID 60914342
3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanimidamide
CID 104792308
3-[methyl(pyrimidin-2-ylmethyl)amino]butanethioamide
CID 63224147
3-[[butan-2-yl(methyl)amino]methyl]-2-fluoroaniline
CID 107347223
2-[(3-chloro-2-fluorophenyl)methyl-methylamino]propan-1-ol
CID 102848138
3-[[butan-2-yl(methyl)amino]methyl]-2-fluorobenzenecarboximidamide
CID 107117756
2-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 107115321
3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-fluorobenzenecarbothioamide
CID 107115742
2-fluoro-6-[[methyl(propan-2-yl)amino]methyl]phenol
CID 112616072
N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-2-naphthalen-1-ylacetamide
CID 63222992
1-bromo-N-[(2-bromo-3-fluorophenyl)methyl]-N-methylpropan-2-amine
CID 104554874

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-difluorophenyl)methyl-methylamino]butanethioamide?
The IUPAC name of 3-[(2,3-difluorophenyl)methyl-methylamino]butanethioamide (CID 55176274) is 3-[(2,3-difluorophenyl)methyl-methylamino]butanethioamide.
What is the SMILES notation for 3-[(2,3-difluorophenyl)methyl-methylamino]butanethioamide?
The canonical SMILES for 3-[(2,3-difluorophenyl)methyl-methylamino]butanethioamide is CC(CC(N)=S)N(C)Cc1cccc(F)c1F.
What is the InChIKey of 3-[(2,3-difluorophenyl)methyl-methylamino]butanethioamide?
The InChIKey is UMWFESNEYXEROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2S/c1-8(6-11(15)17)16(2)7-9-4-3-5-10(13)12(9)14/h3-5,8H,6-7H2,1-2H3,(H2,15,17).
What are the key properties of 3-[(2,3-difluorophenyl)methyl-methylamino]butanethioamide?
3-[(2,3-difluorophenyl)methyl-methylamino]butanethioamide has a molecular weight of 258.34 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-difluorophenyl)methyl-methylamino]butanethioamide is sourced from PubChem (CID 55176274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).