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

C18H22N2O3S — CID 2955943

IUPAC1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NC(C)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C18H22N2O3S/c1-12(13-8-9-16(22-3)17(10-13)23-4)19-18(24)20-14-6-5-7-15(11-14)21-2/h5-12H,1-4H3,(H2,19,20,24)
InChIKeyZBCDYAWEIJXMSR-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.76
Rot. Bonds6

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

1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)thiourea (PubChem CID 2955943) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)thiourea
PubChem CID2955943
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NC(C)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C18H22N2O3S/c1-12(13-8-9-16(22-3)17(10-13)23-4)19-18(24)20-14-6-5-7-15(11-14)21-2/h5-12H,1-4H3,(H2,19,20,24)
InChIKeyZBCDYAWEIJXMSR-UHFFFAOYSA-N
XLogP3.76
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)thiourea (CID 2955943) is 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)NC(C)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)thiourea?
The InChIKey is ZBCDYAWEIJXMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-12(13-8-9-16(22-3)17(10-13)23-4)19-18(24)20-14-6-5-7-15(11-14)21-2/h5-12H,1-4H3,(H2,19,20,24).
What are the key properties of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)thiourea?
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)thiourea has a molecular weight of 346.45 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 2955943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).