1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid

C26H29N3O6S — CID 11958733

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid
SMILESCOc1ccc(CN(Cc2cccnc2)C(=S)NCCc2ccccc2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C24H27N3O2S.C2H2O4/c1-28-22-11-10-20(15-23(22)29-2)17-27(18-21-9-6-13-25-16-21)24(30)26-14-12-19-7-4-3-5-8-19;3-1(4)2(5)6/h3-11,13,15-16H,12,14,17-18H2,1-2H3,(H,26,30);(H,3,4)(H,5,6)
InChIKeyNRGNTQUONXTTKB-UHFFFAOYSA-N
MW511.60 g/mol
LogP3.37
Rot. Bonds9

About 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid

1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid (PubChem CID 11958733) has the molecular formula C26H29N3O6S and a molecular weight of 511.60 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid
PubChem CID11958733
Molecular FormulaC26H29N3O6S
Molecular Weight511.60 g/mol
Exact Mass511.18
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid
SMILESCOc1ccc(CN(Cc2cccnc2)C(=S)NCCc2ccccc2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C24H27N3O2S.C2H2O4/c1-28-22-11-10-20(15-23(22)29-2)17-27(18-21-9-6-13-25-16-21)24(30)26-14-12-19-7-4-3-5-8-19;3-1(4)2(5)6/h3-11,13,15-16H,12,14,17-18H2,1-2H3,(H,26,30);(H,3,4)(H,5,6)
InChIKeyNRGNTQUONXTTKB-UHFFFAOYSA-N
XLogP3.37
TPSA121.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid (CID 11958733) is 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid is COc1ccc(CN(Cc2cccnc2)C(=S)NCCc2ccccc2)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid?
The InChIKey is NRGNTQUONXTTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S.C2H2O4/c1-28-22-11-10-20(15-23(22)29-2)17-27(18-21-9-6-13-25-16-21)24(30)26-14-12-19-7-4-3-5-8-19;3-1(4)2(5)6/h3-11,13,15-16H,12,14,17-18H2,1-2H3,(H,26,30);(H,3,4)(H,5,6).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid?
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid has a molecular weight of 511.60 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid is sourced from PubChem (CID 11958733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).