3-[ethyl-[(2-fluoro-4-methoxyphenyl)methyl]amino]propanethioamide

C13H19FN2OS — CID 102876762

IUPAC3-[ethyl-[(2-fluoro-4-methoxyphenyl)methyl]amino]propanethioamide
SMILESCCN(CCC(N)=S)Cc1ccc(OC)cc1F
InChIInChI=1S/C13H19FN2OS/c1-3-16(7-6-13(15)18)9-10-4-5-11(17-2)8-12(10)14/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,18)
InChIKeySCHOYURHNQUYEX-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.33
Rot. Bonds7

About 3-[ethyl-[(2-fluoro-4-methoxyphenyl)methyl]amino]propanethioamide

3-[ethyl-[(2-fluoro-4-methoxyphenyl)methyl]amino]propanethioamide (PubChem CID 102876762) has the molecular formula C13H19FN2OS and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-[ethyl-[(2-fluoro-4-methoxyphenyl)methyl]amino]propanethioamide.

Molecular Properties

Compound Name3-[ethyl-[(2-fluoro-4-methoxyphenyl)methyl]amino]propanethioamide
PubChem CID102876762
Molecular FormulaC13H19FN2OS
Molecular Weight270.37 g/mol
Exact Mass270.12
IUPAC Name3-[ethyl-[(2-fluoro-4-methoxyphenyl)methyl]amino]propanethioamide
SMILESCCN(CCC(N)=S)Cc1ccc(OC)cc1F
InChIInChI=1S/C13H19FN2OS/c1-3-16(7-6-13(15)18)9-10-4-5-11(17-2)8-12(10)14/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,18)
InChIKeySCHOYURHNQUYEX-UHFFFAOYSA-N
XLogP2.33
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.33
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

N'-ethyl-N'-[(2-fluoro-4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 102876148
2-chloro-N-ethyl-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 102878820
N-(2-chloroethyl)-N-[(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 102878826
2-[butyl-[(2-fluoro-4-methoxyphenyl)methyl]amino]ethanol
CID 102878570
2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]ethanethioamide
CID 114849126
2-N,2-diethyl-2-N-[(2-fluoro-4-methoxyphenyl)methyl]butane-1,2-diamine
CID 102876166
4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 113468697
2-[4-[(2-fluoro-4-methoxyphenyl)methoxy]phenyl]ethanethioamide
CID 102876786
[2-[[ethyl(propyl)amino]methyl]-4-methoxyphenyl]boronic acid
CID 65322949
N',N'-diethyl-1-(2-fluoro-4-methoxyphenyl)propane-1,3-diamine
CID 103395679
2-(aminomethyl)-N-ethyl-N-[(2-fluoro-4-methoxyphenyl)methyl]cyclopentan-1-amine
CID 102877791
4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarboximidamide
CID 61446080

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(2-fluoro-4-methoxyphenyl)methyl]amino]propanethioamide?
The IUPAC name of 3-[ethyl-[(2-fluoro-4-methoxyphenyl)methyl]amino]propanethioamide (CID 102876762) is 3-[ethyl-[(2-fluoro-4-methoxyphenyl)methyl]amino]propanethioamide.
What is the SMILES notation for 3-[ethyl-[(2-fluoro-4-methoxyphenyl)methyl]amino]propanethioamide?
The canonical SMILES for 3-[ethyl-[(2-fluoro-4-methoxyphenyl)methyl]amino]propanethioamide is CCN(CCC(N)=S)Cc1ccc(OC)cc1F.
What is the InChIKey of 3-[ethyl-[(2-fluoro-4-methoxyphenyl)methyl]amino]propanethioamide?
The InChIKey is SCHOYURHNQUYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2OS/c1-3-16(7-6-13(15)18)9-10-4-5-11(17-2)8-12(10)14/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,18).
What are the key properties of 3-[ethyl-[(2-fluoro-4-methoxyphenyl)methyl]amino]propanethioamide?
3-[ethyl-[(2-fluoro-4-methoxyphenyl)methyl]amino]propanethioamide has a molecular weight of 270.37 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(2-fluoro-4-methoxyphenyl)methyl]amino]propanethioamide is sourced from PubChem (CID 102876762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).