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

C24H27N3O2S — CID 4080888

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCOc1ccc(CCN(Cc2ccccn2)C(=S)Nc2cccc(C)c2)cc1OC
InChIInChI=1S/C24H27N3O2S/c1-18-7-6-9-20(15-18)26-24(30)27(17-21-8-4-5-13-25-21)14-12-19-10-11-22(28-2)23(16-19)29-3/h4-11,13,15-16H,12,14,17H2,1-3H3,(H,26,30)
InChIKeyLEMARNNCOVSXFY-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.85
Rot. Bonds8

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 4080888) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea
PubChem CID4080888
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCOc1ccc(CCN(Cc2ccccn2)C(=S)Nc2cccc(C)c2)cc1OC
InChIInChI=1S/C24H27N3O2S/c1-18-7-6-9-20(15-18)26-24(30)27(17-21-8-4-5-13-25-21)14-12-19-10-11-22(28-2)23(16-19)29-3/h4-11,13,15-16H,12,14,17H2,1-3H3,(H,26,30)
InChIKeyLEMARNNCOVSXFY-UHFFFAOYSA-N
XLogP4.85
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.85
H-Bond Donors ≤ 51
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-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea (CID 4080888) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea is COc1ccc(CCN(Cc2ccccn2)C(=S)Nc2cccc(C)c2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is LEMARNNCOVSXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-18-7-6-9-20(15-18)26-24(30)27(17-21-8-4-5-13-25-21)14-12-19-10-11-22(28-2)23(16-19)29-3/h4-11,13,15-16H,12,14,17H2,1-3H3,(H,26,30).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 421.57 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 4080888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).