2-(dimethylamino)-2-(5-methoxy-1H-indol-3-yl)ethanethioamide

C13H17N3OS — CID 84749835

IUPAC2-(dimethylamino)-2-(5-methoxy-1H-indol-3-yl)ethanethioamide
SMILESCOc1ccc2[nH]cc(C(C(N)=S)N(C)C)c2c1
InChIInChI=1S/C13H17N3OS/c1-16(2)12(13(14)18)10-7-15-11-5-4-8(17-3)6-9(10)11/h4-7,12,15H,1-3H3,(H2,14,18)
InChIKeyRRLZBELYMUXENE-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.07
Rot. Bonds4

About 2-(dimethylamino)-2-(5-methoxy-1H-indol-3-yl)ethanethioamide

2-(dimethylamino)-2-(5-methoxy-1H-indol-3-yl)ethanethioamide (PubChem CID 84749835) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-(dimethylamino)-2-(5-methoxy-1H-indol-3-yl)ethanethioamide.

Molecular Properties

Compound Name2-(dimethylamino)-2-(5-methoxy-1H-indol-3-yl)ethanethioamide
PubChem CID84749835
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name2-(dimethylamino)-2-(5-methoxy-1H-indol-3-yl)ethanethioamide
SMILESCOc1ccc2[nH]cc(C(C(N)=S)N(C)C)c2c1
InChIInChI=1S/C13H17N3OS/c1-16(2)12(13(14)18)10-7-15-11-5-4-8(17-3)6-9(10)11/h4-7,12,15H,1-3H3,(H2,14,18)
InChIKeyRRLZBELYMUXENE-UHFFFAOYSA-N
XLogP2.07
TPSA54.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)-1-(5-methoxy-1H-indol-3-yl)ethanol
CID 166485207
(2S)-2-amino-2-(5-methoxy-1H-indol-3-yl)ethanol;hydrochloride
CID 171199760
(1R)-1-(5-methoxy-1H-indol-3-yl)pentan-1-amine
CID 171199728
(3S)-3-amino-3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropan-1-ol
CID 171246174
(1R)-1-(5-methoxy-1H-indol-3-yl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171199753
ethyl 3-(5-methoxy-1H-indol-3-yl)pentanoate
CID 54293659
(1R)-1-(5-methoxy-1H-indol-3-yl)pentan-1-amine;hydrochloride
CID 171199729
ethyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)propanoate;hydrochloride
CID 171199762
ethyl (3S)-3-amino-3-(5-methoxy-1H-indol-3-yl)propanoate;hydrochloride
CID 171219289
5-methoxy-3-propan-2-yl-1H-indole;oxalic acid
CID 19389680
3-(3,4-dichlorophenyl)-3-(5-methoxy-1H-indol-3-yl)propanamide
CID 83284948
3-(5-methoxy-1H-indol-3-yl)-N-methylpentan-1-amine
CID 167471942

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-2-(5-methoxy-1H-indol-3-yl)ethanethioamide?
The IUPAC name of 2-(dimethylamino)-2-(5-methoxy-1H-indol-3-yl)ethanethioamide (CID 84749835) is 2-(dimethylamino)-2-(5-methoxy-1H-indol-3-yl)ethanethioamide.
What is the SMILES notation for 2-(dimethylamino)-2-(5-methoxy-1H-indol-3-yl)ethanethioamide?
The canonical SMILES for 2-(dimethylamino)-2-(5-methoxy-1H-indol-3-yl)ethanethioamide is COc1ccc2[nH]cc(C(C(N)=S)N(C)C)c2c1.
What is the InChIKey of 2-(dimethylamino)-2-(5-methoxy-1H-indol-3-yl)ethanethioamide?
The InChIKey is RRLZBELYMUXENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-16(2)12(13(14)18)10-7-15-11-5-4-8(17-3)6-9(10)11/h4-7,12,15H,1-3H3,(H2,14,18).
What are the key properties of 2-(dimethylamino)-2-(5-methoxy-1H-indol-3-yl)ethanethioamide?
2-(dimethylamino)-2-(5-methoxy-1H-indol-3-yl)ethanethioamide has a molecular weight of 263.37 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-2-(5-methoxy-1H-indol-3-yl)ethanethioamide is sourced from PubChem (CID 84749835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).