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

C21H27N3O7S — CID 12004723

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid
SMILESCOCCNC(=S)N(Cc1cccnc1)Cc1ccc(OC)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H25N3O3S.C2H2O4/c1-23-10-9-21-19(26)22(14-16-5-4-8-20-12-16)13-15-6-7-17(24-2)18(11-15)25-3;3-1(4)2(5)6/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,21,26);(H,3,4)(H,5,6)
InChIKeyYYGCQOHBOXQEHT-UHFFFAOYSA-N
MW465.53 g/mol
LogP1.78
Rot. Bonds9

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

1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid (PubChem CID 12004723) has the molecular formula C21H27N3O7S and a molecular weight of 465.53 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid
PubChem CID12004723
Molecular FormulaC21H27N3O7S
Molecular Weight465.53 g/mol
Exact Mass465.16
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid
SMILESCOCCNC(=S)N(Cc1cccnc1)Cc1ccc(OC)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H25N3O3S.C2H2O4/c1-23-10-9-21-19(26)22(14-16-5-4-8-20-12-16)13-15-6-7-17(24-2)18(11-15)25-3;3-1(4)2(5)6/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,21,26);(H,3,4)(H,5,6)
InChIKeyYYGCQOHBOXQEHT-UHFFFAOYSA-N
XLogP1.78
TPSA130.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxyethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid (CID 12004723) is 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid is COCCNC(=S)N(Cc1cccnc1)Cc1ccc(OC)c(OC)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid?
The InChIKey is YYGCQOHBOXQEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S.C2H2O4/c1-23-10-9-21-19(26)22(14-16-5-4-8-20-12-16)13-15-6-7-17(24-2)18(11-15)25-3;3-1(4)2(5)6/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,21,26);(H,3,4)(H,5,6).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid?
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid has a molecular weight of 465.53 g/mol, XLogP of 1.78, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)thiourea;oxalic acid is sourced from PubChem (CID 12004723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).