1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea

C20H26N2O2S — CID 8659242

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea
SMILESCCOc1ccc(CCNC(=S)Nc2cccc(C)c2)cc1OCC
InChIInChI=1S/C20H26N2O2S/c1-4-23-18-10-9-16(14-19(18)24-5-2)11-12-21-20(25)22-17-8-6-7-15(3)13-17/h6-10,13-14H,4-5,11-12H2,1-3H3,(H2,21,22,25)
InChIKeyVLEQYJQJGBJYIX-UHFFFAOYSA-N
MW358.51 g/mol
LogP4.32
Rot. Bonds8

About 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea

1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea (PubChem CID 8659242) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea
PubChem CID8659242
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea
SMILESCCOc1ccc(CCNC(=S)Nc2cccc(C)c2)cc1OCC
InChIInChI=1S/C20H26N2O2S/c1-4-23-18-10-9-16(14-19(18)24-5-2)11-12-21-20(25)22-17-8-6-7-15(3)13-17/h6-10,13-14H,4-5,11-12H2,1-3H3,(H2,21,22,25)
InChIKeyVLEQYJQJGBJYIX-UHFFFAOYSA-N
XLogP4.32
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methylphenyl)thiourea
CID 19344175
1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3-methylphenyl)thiourea
CID 8600100
1-(3-bromophenyl)-3-[(3,4-diethoxyphenyl)methyl]thiourea
CID 100667233
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[[4-[2-(3,4-diethoxyphenyl)ethylcarbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea
CID 17022217
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(3-fluorophenyl)oxamide
CID 108529747
1-(2-chloro-4-methylphenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiourea
CID 4669226
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342896
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501437
1-[2-(3-bromophenyl)ethyl]-3-(3,4-diethoxyphenyl)urea
CID 108901661
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(E)-2-(3-methylphenyl)ethenyl]urea
CID 108905537
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
CID 8683712
1-(3,4-diethoxyphenyl)-3-(2-methoxyethyl)thiourea
CID 8660360

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea (CID 8659242) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea is CCOc1ccc(CCNC(=S)Nc2cccc(C)c2)cc1OCC.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea?
The InChIKey is VLEQYJQJGBJYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-4-23-18-10-9-16(14-19(18)24-5-2)11-12-21-20(25)22-17-8-6-7-15(3)13-17/h6-10,13-14H,4-5,11-12H2,1-3H3,(H2,21,22,25).
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea?
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea has a molecular weight of 358.51 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 8659242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).