2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)ethanethioamide

C18H16N2OS — CID 2973316

IUPAC2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)ethanethioamide
SMILESO=C(C(=S)NCCc1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C18H16N2OS/c21-17(15-12-20-16-9-5-4-8-14(15)16)18(22)19-11-10-13-6-2-1-3-7-13/h1-9,12,20H,10-11H2,(H,19,22)
InChIKeyYAARWGXUSISLCK-UHFFFAOYSA-N
MW308.41 g/mol
LogP3.51
Rot. Bonds5

About 2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)ethanethioamide

2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)ethanethioamide (PubChem CID 2973316) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)ethanethioamide.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)ethanethioamide
PubChem CID2973316
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Name2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)ethanethioamide
SMILESO=C(C(=S)NCCc1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C18H16N2OS/c21-17(15-12-20-16-9-5-4-8-14(15)16)18(22)19-11-10-13-6-2-1-3-7-13/h1-9,12,20H,10-11H2,(H,19,22)
InChIKeyYAARWGXUSISLCK-UHFFFAOYSA-N
XLogP3.51
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] 1H-indole-3-carboxylate
CID 7492818
N-[2-(4-hydroxyphenyl)ethyl]-1H-indole-3-carboxamide
CID 61017782
6-amino-N-(2-phenylethyl)-1H-indole-3-carboxamide
CID 61091496
2-[2-(1H-indol-3-yl)ethylamino]-N-(2-phenylethyl)acetamide
CID 108999978
2-[2-(4-fluorophenyl)ethylamino]-1-(1H-indol-3-yl)ethanone
CID 110655218
1-N-[2-(1H-indol-3-yl)ethyl]-2-N-(2-phenylethyl)cyclopropane-1,2-dicarboxamide
CID 109137338
3-(1H-indol-3-yl)-2,2-dimethyl-N-(2-phenylethyl)propanamide
CID 23356005
N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]-1H-indole-3-carboxamide
CID 42512291
N-[2-(4-chlorophenyl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 2114473
3-(4-chlorophenyl)-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide
CID 42802173
N'-[(E)-1H-indol-3-ylmethylideneamino]-N-(2-phenylethyl)oxamide
CID 135814036
N-[2-[2-(1H-indole-3-carbonyl)hydrazinyl]-2-oxoethyl]-2-phenylacetamide
CID 27692653

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)ethanethioamide?
The IUPAC name of 2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)ethanethioamide (CID 2973316) is 2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)ethanethioamide.
What is the SMILES notation for 2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)ethanethioamide?
The canonical SMILES for 2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)ethanethioamide is O=C(C(=S)NCCc1ccccc1)c1c[nH]c2ccccc12.
What is the InChIKey of 2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)ethanethioamide?
The InChIKey is YAARWGXUSISLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS/c21-17(15-12-20-16-9-5-4-8-14(15)16)18(22)19-11-10-13-6-2-1-3-7-13/h1-9,12,20H,10-11H2,(H,19,22).
What are the key properties of 2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)ethanethioamide?
2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)ethanethioamide has a molecular weight of 308.41 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)ethanethioamide is sourced from PubChem (CID 2973316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).