1-(2-phenylethyl)-3-(3,4,5-trimethoxyphenyl)thiourea

C18H22N2O3S — CID 7942279

IUPAC1-(2-phenylethyl)-3-(3,4,5-trimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)NCCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C18H22N2O3S/c1-21-15-11-14(12-16(22-2)17(15)23-3)20-18(24)19-10-9-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H2,19,20,24)
InChIKeyBICKEZWQOKXHGR-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.24
Rot. Bonds7

About 1-(2-phenylethyl)-3-(3,4,5-trimethoxyphenyl)thiourea

1-(2-phenylethyl)-3-(3,4,5-trimethoxyphenyl)thiourea (PubChem CID 7942279) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-(3,4,5-trimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-(3,4,5-trimethoxyphenyl)thiourea
PubChem CID7942279
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name1-(2-phenylethyl)-3-(3,4,5-trimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)NCCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C18H22N2O3S/c1-21-15-11-14(12-16(22-2)17(15)23-3)20-18(24)19-10-9-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H2,19,20,24)
InChIKeyBICKEZWQOKXHGR-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

4-Methoxy-N-(3,4,5-trimethoxybenzyl)aniline
CID 364716
1-Benzyl-3-(3-methoxyphenyl)thiourea
CID 698354
1-(3-Methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
CID 751698
N-(3,5-dimethoxyphenyl)-4-[hydroxy(diphenyl)methyl]-1-piperidinecarbothioamide
CID 2945630
1-(2,4-Dimethoxyphenyl)-3-(4-fluorobenzyl)thiourea
CID 800365
1-(4-Fluorobenzyl)-3-(3-methoxyphenyl)thiourea
CID 886192
4-benzyl-N-(3,4-dimethoxyphenyl)piperidine-1-carbothioamide
CID 2212069
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(3,4,5-trimethoxyphenyl)thiourea
CID 2826098
N-(3,4-dimethoxyphenyl)-2-methyl-1-indolinecarbothioamide
CID 2957378
1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 728866
5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-imidazole-2-thione
CID 2135732
N-(4-Methoxybenzyl)-3,5-trimethoxyaniline
CID 364712

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-3-(3,4,5-trimethoxyphenyl)thiourea?
The IUPAC name of 1-(2-phenylethyl)-3-(3,4,5-trimethoxyphenyl)thiourea (CID 7942279) is 1-(2-phenylethyl)-3-(3,4,5-trimethoxyphenyl)thiourea.
What is the SMILES notation for 1-(2-phenylethyl)-3-(3,4,5-trimethoxyphenyl)thiourea?
The canonical SMILES for 1-(2-phenylethyl)-3-(3,4,5-trimethoxyphenyl)thiourea is COc1cc(NC(=S)NCCc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 1-(2-phenylethyl)-3-(3,4,5-trimethoxyphenyl)thiourea?
The InChIKey is BICKEZWQOKXHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-21-15-11-14(12-16(22-2)17(15)23-3)20-18(24)19-10-9-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H2,19,20,24).
What are the key properties of 1-(2-phenylethyl)-3-(3,4,5-trimethoxyphenyl)thiourea?
1-(2-phenylethyl)-3-(3,4,5-trimethoxyphenyl)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-phenylethyl)-3-(3,4,5-trimethoxyphenyl)thiourea is sourced from PubChem (CID 7942279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).