N-(3,4-dimethoxyphenyl)-2,3-dihydroindole-1-carbothioamide

C17H18N2O2S — CID 17378909

IUPACN-(3,4-dimethoxyphenyl)-2,3-dihydroindole-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCc3ccccc32)cc1OC
InChIInChI=1S/C17H18N2O2S/c1-20-15-8-7-13(11-16(15)21-2)18-17(22)19-10-9-12-5-3-4-6-14(12)19/h3-8,11H,9-10H2,1-2H3,(H,18,22)
InChIKeyHVYNFUNWUJTEIA-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.46
Rot. Bonds3

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

N-(3,4-dimethoxyphenyl)-2,3-dihydroindole-1-carbothioamide (PubChem CID 17378909) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2,3-dihydroindole-1-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2,3-dihydroindole-1-carbothioamide
PubChem CID17378909
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-(3,4-dimethoxyphenyl)-2,3-dihydroindole-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCc3ccccc32)cc1OC
InChIInChI=1S/C17H18N2O2S/c1-20-15-8-7-13(11-16(15)21-2)18-17(22)19-10-9-12-5-3-4-6-14(12)19/h3-8,11H,9-10H2,1-2H3,(H,18,22)
InChIKeyHVYNFUNWUJTEIA-UHFFFAOYSA-N
XLogP3.46
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3,4-dimethoxyphenyl)-2,3-dihydroindole-1-carbothioamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2,3-dihydroindole-1-carbothioamide (CID 17378909) is N-(3,4-dimethoxyphenyl)-2,3-dihydroindole-1-carbothioamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2,3-dihydroindole-1-carbothioamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2,3-dihydroindole-1-carbothioamide is COc1ccc(NC(=S)N2CCc3ccccc32)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2,3-dihydroindole-1-carbothioamide?
The InChIKey is HVYNFUNWUJTEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-20-15-8-7-13(11-16(15)21-2)18-17(22)19-10-9-12-5-3-4-6-14(12)19/h3-8,11H,9-10H2,1-2H3,(H,18,22).
What are the key properties of N-(3,4-dimethoxyphenyl)-2,3-dihydroindole-1-carbothioamide?
N-(3,4-dimethoxyphenyl)-2,3-dihydroindole-1-carbothioamide has a molecular weight of 314.41 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2,3-dihydroindole-1-carbothioamide is sourced from PubChem (CID 17378909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).