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

C18H20N2OS — CID 4195577

IUPACN-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2c3ccccc3CC2C)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)
InChIKeyWXVWLXPREXKLLL-UHFFFAOYSA-N
MW312.44 g/mol
LogP4.23
Rot. Bonds3

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

N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide (PubChem CID 4195577) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
PubChem CID4195577
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC NameN-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2c3ccccc3CC2C)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)
InChIKeyWXVWLXPREXKLLL-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide (CID 4195577) is N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide is CCOc1ccc(NC(=S)N2c3ccccc3CC2C)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide?
The InChIKey is WXVWLXPREXKLLL-UHFFFAOYSA-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).
What are the key properties of N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide?
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 N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide is sourced from PubChem (CID 4195577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).