3-[(2,6-difluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide

C13H18F2N2OS — CID 114930223

IUPAC3-[(2,6-difluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)Cc1c(F)cccc1F
InChIInChI=1S/C13H18F2N2OS/c1-18-8-7-17(6-5-13(16)19)9-10-11(14)3-2-4-12(10)15/h2-4H,5-9H2,1H3,(H2,16,19)
InChIKeyXNSNDGXAEWBURO-UHFFFAOYSA-N
MW288.36 g/mol
LogP2.09
Rot. Bonds8

About 3-[(2,6-difluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide

3-[(2,6-difluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide (PubChem CID 114930223) has the molecular formula C13H18F2N2OS and a molecular weight of 288.36 g/mol. Its IUPAC name is 3-[(2,6-difluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[(2,6-difluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide
PubChem CID114930223
Molecular FormulaC13H18F2N2OS
Molecular Weight288.36 g/mol
Exact Mass288.11
IUPAC Name3-[(2,6-difluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)Cc1c(F)cccc1F
InChIInChI=1S/C13H18F2N2OS/c1-18-8-7-17(6-5-13(16)19)9-10-11(14)3-2-4-12(10)15/h2-4H,5-9H2,1H3,(H2,16,19)
InChIKeyXNSNDGXAEWBURO-UHFFFAOYSA-N
XLogP2.09
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide
CID 112652288
N-(3-amino-3-sulfanylidenepropyl)-2,6-difluoro-N-(2-methoxyethyl)benzamide
CID 63287615
3-fluoro-2-[[2-methoxyethyl(3-methoxypropyl)amino]methyl]aniline
CID 63331103
3-[(4-tert-butylphenyl)methyl-(2-methoxyethyl)amino]propanethioamide
CID 63285367
3-[(5-chlorothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide
CID 55171134
N-(3-amino-3-sulfanylidenepropyl)-2-fluoro-6-methoxy-N-(2-methoxyethyl)benzamide
CID 65433055
3-[(2-amino-6-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63330764
3-[(4-bromothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide
CID 55173054
4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 61418959
3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methoxyethyl)amino]propanethioamide
CID 66363383
3-[2,3-dihydro-1-benzofuran-3-ylmethyl(2-methoxyethyl)amino]propanethioamide
CID 79229702
methyl 3-[[3-(aminomethyl)-2-fluorophenyl]methyl-(2-methoxyethyl)amino]propanoate
CID 107113550

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide?
The IUPAC name of 3-[(2,6-difluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide (CID 114930223) is 3-[(2,6-difluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide.
What is the SMILES notation for 3-[(2,6-difluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide?
The canonical SMILES for 3-[(2,6-difluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide is COCCN(CCC(N)=S)Cc1c(F)cccc1F.
What is the InChIKey of 3-[(2,6-difluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide?
The InChIKey is XNSNDGXAEWBURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2OS/c1-18-8-7-17(6-5-13(16)19)9-10-11(14)3-2-4-12(10)15/h2-4H,5-9H2,1H3,(H2,16,19).
What are the key properties of 3-[(2,6-difluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide?
3-[(2,6-difluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide has a molecular weight of 288.36 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide is sourced from PubChem (CID 114930223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).