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

C18H22N2O2S — CID 728866

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea
SMILESCOc1ccc(CCNC(=S)Nc2ccccc2C)cc1OC
InChIInChI=1S/C18H22N2O2S/c1-13-6-4-5-7-15(13)20-18(23)19-11-10-14-8-9-16(21-2)17(12-14)22-3/h4-9,12H,10-11H2,1-3H3,(H2,19,20,23)
InChIKeyBNBSMOGECBEFOJ-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.54
Rot. Bonds6

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea (PubChem CID 728866) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea
PubChem CID728866
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea
SMILESCOc1ccc(CCNC(=S)Nc2ccccc2C)cc1OC
InChIInChI=1S/C18H22N2O2S/c1-13-6-4-5-7-15(13)20-18(23)19-11-10-14-8-9-16(21-2)17(12-14)22-3/h4-9,12H,10-11H2,1-3H3,(H2,19,20,23)
InChIKeyBNBSMOGECBEFOJ-UHFFFAOYSA-N
XLogP3.54
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea (CID 728866) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea is COc1ccc(CCNC(=S)Nc2ccccc2C)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea?
The InChIKey is BNBSMOGECBEFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-13-6-4-5-7-15(13)20-18(23)19-11-10-14-8-9-16(21-2)17(12-14)22-3/h4-9,12H,10-11H2,1-3H3,(H2,19,20,23).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea has a molecular weight of 330.45 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 728866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).