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

C24H27N3O3S — CID 4276108

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(CCc2ccc(OC)c(OC)c2)Cc2ccccn2)cc1
InChIInChI=1S/C24H27N3O3S/c1-28-21-10-8-19(9-11-21)26-24(31)27(17-20-6-4-5-14-25-20)15-13-18-7-12-22(29-2)23(16-18)30-3/h4-12,14,16H,13,15,17H2,1-3H3,(H,26,31)
InChIKeyRCSCKRDTDJFVNV-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.55
Rot. Bonds9

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 4276108) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
PubChem CID4276108
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(CCc2ccc(OC)c(OC)c2)Cc2ccccn2)cc1
InChIInChI=1S/C24H27N3O3S/c1-28-21-10-8-19(9-11-21)26-24(31)27(17-20-6-4-5-14-25-20)15-13-18-7-12-22(29-2)23(16-18)30-3/h4-12,14,16H,13,15,17H2,1-3H3,(H,26,31)
InChIKeyRCSCKRDTDJFVNV-UHFFFAOYSA-N
XLogP4.55
TPSA55.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea (CID 4276108) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea is COc1ccc(NC(=S)N(CCc2ccc(OC)c(OC)c2)Cc2ccccn2)cc1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is RCSCKRDTDJFVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-28-21-10-8-19(9-11-21)26-24(31)27(17-20-6-4-5-14-25-20)15-13-18-7-12-22(29-2)23(16-18)30-3/h4-12,14,16H,13,15,17H2,1-3H3,(H,26,31).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 437.57 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 4276108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).