(2S)-N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide

C18H20N2OS — CID 7733596

IUPAC(2S)-N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2c3ccccc3C[C@@H]2C)cc1
InChIInChI=1S/C18H20N2OS/c1-3-21-16-10-8-15(9-11-16)19-18(22)20-13(2)12-14-6-4-5-7-17(14)20/h4-11,13H,3,12H2,1-2H3,(H,19,22)/t13-/m0/s1
InChIKeyWXVWLXPREXKLLL-ZDUSSCGKSA-N
MW312.44 g/mol
LogP4.23
Rot. Bonds3

About (2S)-N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide

(2S)-N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide (PubChem CID 7733596) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is (2S)-N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide.

Molecular Properties

Compound Name(2S)-N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
PubChem CID7733596
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name(2S)-N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2c3ccccc3C[C@@H]2C)cc1
InChIInChI=1S/C18H20N2OS/c1-3-21-16-10-8-15(9-11-16)19-18(22)20-13(2)12-14-6-4-5-7-17(14)20/h4-11,13H,3,12H2,1-2H3,(H,19,22)/t13-/m0/s1
InChIKeyWXVWLXPREXKLLL-ZDUSSCGKSA-N
XLogP4.23
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.23
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

N-(4-ethoxyphenyl)-2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoacetamide
CID 108514504
N-(4-butan-2-ylphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 17283940
(2S)-N-[4-(ethylsulfamoyl)phenyl]-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 27520493
3-(4-ethoxyanilino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 109039966
N-(3,4-dichlorophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 19686698
(2S)-2-methyl-N-(4-sulfamoylphenyl)-2,3-dihydroindole-1-carbothioamide
CID 972032
N-[(4-ethoxyphenyl)methyl]-2-methyl-2,3-dihydroindole-1-carboxamide
CID 108884531
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 7273989
2-methyl-N-(3-methylphenyl)-2,3-dihydroindole-1-carbothioamide
CID 19686679
(2R,6S)-N-(4-ethoxyphenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 971234
2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 5003641
(2R)-N-cyclopropyl-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 8619560

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide?
The IUPAC name of (2S)-N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide (CID 7733596) is (2S)-N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide.
What is the SMILES notation for (2S)-N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide?
The canonical SMILES for (2S)-N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide is CCOc1ccc(NC(=S)N2c3ccccc3C[C@@H]2C)cc1.
What is the InChIKey of (2S)-N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide?
The InChIKey is WXVWLXPREXKLLL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-3-21-16-10-8-15(9-11-16)19-18(22)20-13(2)12-14-6-4-5-7-17(14)20/h4-11,13H,3,12H2,1-2H3,(H,19,22)/t13-/m0/s1.
What are the key properties of (2S)-N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide?
(2S)-N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide has a molecular weight of 312.44 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide is sourced from PubChem (CID 7733596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).