3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanethioamide

C13H17FN2OS — CID 66364311

IUPAC3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanethioamide
SMILESCN(CCC(N)=S)CC1Cc2cc(F)ccc2O1
InChIInChI=1S/C13H17FN2OS/c1-16(5-4-13(15)18)8-11-7-9-6-10(14)2-3-12(9)17-11/h2-3,6,11H,4-5,7-8H2,1H3,(H2,15,18)
InChIKeyFLCNGGCGWGJWHN-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.74
Rot. Bonds5

About 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanethioamide

3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanethioamide (PubChem CID 66364311) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanethioamide.

Molecular Properties

Compound Name3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanethioamide
PubChem CID66364311
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanethioamide
SMILESCN(CCC(N)=S)CC1Cc2cc(F)ccc2O1
InChIInChI=1S/C13H17FN2OS/c1-16(5-4-13(15)18)8-11-7-9-6-10(14)2-3-12(9)17-11/h2-3,6,11H,4-5,7-8H2,1H3,(H2,15,18)
InChIKeyFLCNGGCGWGJWHN-UHFFFAOYSA-N
XLogP1.74
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.74
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-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanoic acid
CID 66365503
2-(2-chloroethoxy)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-methylethanamine
CID 114242591
4-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine
CID 79121920
[(2R)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 92670115
3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanethioamide
CID 66361177
3-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-N-methylbutane-1,3-diamine
CID 66365258
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanimidamide
CID 66364514
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]butanimidamide
CID 66364711
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-N,N',2-trimethylpropane-1,3-diamine
CID 106915990
2-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxy-N-methylpropan-1-amine
CID 80691015
2-[carboxymethyl-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]acetic acid
CID 66363950
2-[cyclobutyl-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]ethanol
CID 102870121

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanethioamide?
The IUPAC name of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanethioamide (CID 66364311) is 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanethioamide.
What is the SMILES notation for 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanethioamide?
The canonical SMILES for 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanethioamide is CN(CCC(N)=S)CC1Cc2cc(F)ccc2O1.
What is the InChIKey of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanethioamide?
The InChIKey is FLCNGGCGWGJWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/c1-16(5-4-13(15)18)8-11-7-9-6-10(14)2-3-12(9)17-11/h2-3,6,11H,4-5,7-8H2,1H3,(H2,15,18).
What are the key properties of 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanethioamide?
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanethioamide has a molecular weight of 268.36 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanethioamide is sourced from PubChem (CID 66364311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).