1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)thiourea

C18H22N2O3S — CID 706965

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H22N2O3S/c1-21-15-7-5-4-6-14(15)20-18(24)19-11-10-13-8-9-16(22-2)17(12-13)23-3/h4-9,12H,10-11H2,1-3H3,(H2,19,20,24)
InChIKeyGJUZWIXEONOYKJ-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.24
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)thiourea

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)thiourea (PubChem CID 706965) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)thiourea
PubChem CID706965
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H22N2O3S/c1-21-15-7-5-4-6-14(15)20-18(24)19-11-10-13-8-9-16(22-2)17(12-13)23-3/h4-9,12H,10-11H2,1-3H3,(H2,19,20,24)
InChIKeyGJUZWIXEONOYKJ-UHFFFAOYSA-N
XLogP3.24
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxybenzyl)-N'-phenylthiourea
CID 773303
3,4-Dimethoxy-N-(4-methoxyphenyl)benzylamine
CID 784220
1-(2-Methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
CID 751683
N-(2-methoxyphenyl)-N'-(2-phenylethyl)urea
CID 853786
1-(2,4-Difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 883790
1-[2-(3,4-Diethoxyphenyl)ethyl]-3-(2-methylphenyl)urea
CID 934870
4-(3,4-Dimethoxyphenyl)-1-(2,4-dimethylphenyl)-2,3-dihydro-1H-imidazole-2-thione
CID 6621318
1-Benzyl-3-(2-ethoxy-phenyl)-thiourea
CID 698382
1-Benzyl-3-(2-methoxyphenyl)thiourea
CID 797063
1-(2-methoxyphenyl)-5-phenyl-1H-imidazole-2-thiol
CID 4962043
1-(3-Fluorophenyl)-3-(4-methoxybenzyl)thiourea
CID 805681
1-(2-Methoxy-phenyl)-4-p-tolyl-1,3-dihydro-imidazole-2-thione
CID 825435

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)thiourea (CID 706965) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)thiourea?
The InChIKey is GJUZWIXEONOYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-21-15-7-5-4-6-14(15)20-18(24)19-11-10-13-8-9-16(22-2)17(12-13)23-3/h4-9,12H,10-11H2,1-3H3,(H2,19,20,24).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)thiourea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)thiourea has a molecular weight of 346.45 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 706965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).