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

C18H20N2O2S — CID 2957378

IUPACN-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2c3ccccc3CC2C)cc1OC
InChIInChI=1S/C18H20N2O2S/c1-12-10-13-6-4-5-7-15(13)20(12)18(23)19-14-8-9-16(21-2)17(11-14)22-3/h4-9,11-12H,10H2,1-3H3,(H,19,23)
InChIKeyRYSYUXGRXMVBFW-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.85
Rot. Bonds3

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

N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide (PubChem CID 2957378) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
PubChem CID2957378
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC NameN-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2c3ccccc3CC2C)cc1OC
InChIInChI=1S/C18H20N2O2S/c1-12-10-13-6-4-5-7-15(13)20(12)18(23)19-14-8-9-16(21-2)17(11-14)22-3/h4-9,11-12H,10H2,1-3H3,(H,19,23)
InChIKeyRYSYUXGRXMVBFW-UHFFFAOYSA-N
XLogP3.85
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-3-(3-methoxyphenyl)thiourea
CID 698354
N-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide
CID 970603
4-(3-Methoxy-phenyl)-piperazine-1-carbothioic acid (2-ethyl-phenyl)-amide
CID 1429148
4-benzyl-N-(3,4-dimethoxyphenyl)piperidine-1-carbothioamide
CID 2212069
N-(2-ethyl-6-methylphenyl)-N'-{[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl}thiourea
CID 3688004
N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 4195577
N-(2,5-dimethoxyphenyl)-2-methyl-2,3-dihydro-1H-indole-1-carbothioamide
CID 19686705
1-(1,3-Benzodioxol-5-yl)-3-(2-methylphenyl)urea
CID 24818736
1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 728866
2-(3,4-dimethoxyphenyl)-8-methoxy-4,4-dimethyl-5H-isothiazolo[5,4-c]quinoline-1-thione
CID 1105480
5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-imidazole-2-thione
CID 2135732
N-(4-methoxyphenyl)-1-indolinecarboxamide
CID 894713

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide (CID 2957378) is N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide is COc1ccc(NC(=S)N2c3ccccc3CC2C)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide?
The InChIKey is RYSYUXGRXMVBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-12-10-13-6-4-5-7-15(13)20(12)18(23)19-14-8-9-16(21-2)17(11-14)22-3/h4-9,11-12H,10H2,1-3H3,(H,19,23).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide?
N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide has a molecular weight of 328.44 g/mol, XLogP of 3.85, 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-methyl-2,3-dihydroindole-1-carbothioamide is sourced from PubChem (CID 2957378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).