3-(2,3-dihydroindol-1-yl)-3-phenylpropanethioamide

C17H18N2S — CID 62779934

IUPAC3-(2,3-dihydroindol-1-yl)-3-phenylpropanethioamide
SMILESNC(=S)CC(c1ccccc1)N1CCc2ccccc21
InChIInChI=1S/C17H18N2S/c18-17(20)12-16(13-6-2-1-3-7-13)19-11-10-14-8-4-5-9-15(14)19/h1-9,16H,10-12H2,(H2,18,20)
InChIKeyCWEHHINURQFMDH-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.47
Rot. Bonds4

About 3-(2,3-dihydroindol-1-yl)-3-phenylpropanethioamide

3-(2,3-dihydroindol-1-yl)-3-phenylpropanethioamide (PubChem CID 62779934) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-(2,3-dihydroindol-1-yl)-3-phenylpropanethioamide.

Molecular Properties

Compound Name3-(2,3-dihydroindol-1-yl)-3-phenylpropanethioamide
PubChem CID62779934
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name3-(2,3-dihydroindol-1-yl)-3-phenylpropanethioamide
SMILESNC(=S)CC(c1ccccc1)N1CCc2ccccc21
InChIInChI=1S/C17H18N2S/c18-17(20)12-16(13-6-2-1-3-7-13)19-11-10-14-8-4-5-9-15(14)19/h1-9,16H,10-12H2,(H2,18,20)
InChIKeyCWEHHINURQFMDH-UHFFFAOYSA-N
XLogP3.47
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.47
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

4-(2,3-dihydroindol-1-yl)-4-phenylbutan-2-one
CID 82133752
methyl (4R)-4-(2,3-dihydroindol-1-yl)-2-nitro-4-phenylbutanoate
CID 25001016
2-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylethanol
CID 155093221
3-(azepan-1-yl)-3-phenylpropanethioamide
CID 62779278
3-(4-methyl-1,4-diazepan-1-yl)-3-phenylpropanethioamide
CID 62778289
2-(2,3-dihydroindol-1-yl)-2-(3-methylphenyl)ethanamine
CID 16793061
3-[[2-(2,3-dihydroindol-1-yl)-2-phenylacetyl]amino]propanamide
CID 122143195
3-amino-N-[2-(2,3-dihydroindol-1-yl)propyl]-3-phenylpropanamide;dihydrochloride
CID 119953257
2-(2,3-dihydroindol-1-yl)-2-phenylacetonitrile
CID 121255123
2-(2,3-dihydroindol-1-yl)-1,2-diphenylethanone
CID 139234692
2-(2,3-dihydroindol-1-yl)-2-(furan-2-yl)ethanamine
CID 16791029
(2S)-2-[[(2S)-2-(2,3-dihydroindol-1-yl)-2-phenylacetyl]amino]propanamide
CID 124616246

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroindol-1-yl)-3-phenylpropanethioamide?
The IUPAC name of 3-(2,3-dihydroindol-1-yl)-3-phenylpropanethioamide (CID 62779934) is 3-(2,3-dihydroindol-1-yl)-3-phenylpropanethioamide.
What is the SMILES notation for 3-(2,3-dihydroindol-1-yl)-3-phenylpropanethioamide?
The canonical SMILES for 3-(2,3-dihydroindol-1-yl)-3-phenylpropanethioamide is NC(=S)CC(c1ccccc1)N1CCc2ccccc21.
What is the InChIKey of 3-(2,3-dihydroindol-1-yl)-3-phenylpropanethioamide?
The InChIKey is CWEHHINURQFMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c18-17(20)12-16(13-6-2-1-3-7-13)19-11-10-14-8-4-5-9-15(14)19/h1-9,16H,10-12H2,(H2,18,20).
What are the key properties of 3-(2,3-dihydroindol-1-yl)-3-phenylpropanethioamide?
3-(2,3-dihydroindol-1-yl)-3-phenylpropanethioamide has a molecular weight of 282.41 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroindol-1-yl)-3-phenylpropanethioamide is sourced from PubChem (CID 62779934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).