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

C20H24N2O2S — CID 19686724

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-1-carbothioamide
SMILESCOc1ccc(CCNC(=S)N2c3ccccc3CC2C)cc1OC
InChIInChI=1S/C20H24N2O2S/c1-14-12-16-6-4-5-7-17(16)22(14)20(25)21-11-10-15-8-9-18(23-2)19(13-15)24-3/h4-9,13-14H,10-12H2,1-3H3,(H,21,25)
InChIKeyUBLSALONUKSMDP-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.57
Rot. Bonds5

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-1-carbothioamide (PubChem CID 19686724) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-1-carbothioamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-1-carbothioamide
PubChem CID19686724
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-1-carbothioamide
SMILESCOc1ccc(CCNC(=S)N2c3ccccc3CC2C)cc1OC
InChIInChI=1S/C20H24N2O2S/c1-14-12-16-6-4-5-7-17(16)22(14)20(25)21-11-10-15-8-9-18(23-2)19(13-15)24-3/h4-9,13-14H,10-12H2,1-3H3,(H,21,25)
InChIKeyUBLSALONUKSMDP-UHFFFAOYSA-N
XLogP3.57
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.57
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

2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 109002750
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 3850542
1-(2,3-dihydro-1H-inden-2-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4983781
3-(4-methoxy-3-methylphenyl)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 100735493
methyl 6-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]hexanoate
CID 8619571
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylpiperazine-1-carbothioamide
CID 4994947
N-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropanamide
CID 108948863
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766320
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine
CID 111202882
(2S)-N-[2-(3-hydroxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-1-carboxamide
CID 97094963
2-(2,3-dihydroindol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxoacetamide
CID 108506307
1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 9089522

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-1-carbothioamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-1-carbothioamide (CID 19686724) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-1-carbothioamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-1-carbothioamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-1-carbothioamide is COc1ccc(CCNC(=S)N2c3ccccc3CC2C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-1-carbothioamide?
The InChIKey is UBLSALONUKSMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-14-12-16-6-4-5-7-17(16)22(14)20(25)21-11-10-15-8-9-18(23-2)19(13-15)24-3/h4-9,13-14H,10-12H2,1-3H3,(H,21,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-1-carbothioamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-1-carbothioamide has a molecular weight of 356.49 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-1-carbothioamide is sourced from PubChem (CID 19686724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).