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

C20H25N3O6S — CID 11958732

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-(pyridin-3-ylmethyl)thiourea;oxalic acid
SMILESCCNC(=S)N(Cc1cccnc1)Cc1ccc(OC)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H23N3O2S.C2H2O4/c1-4-20-18(24)21(13-15-6-5-9-19-11-15)12-14-7-8-16(22-2)17(10-14)23-3;3-1(4)2(5)6/h5-11H,4,12-13H2,1-3H3,(H,20,24);(H,3,4)(H,5,6)
InChIKeyAZYPOVQOJDZVFD-UHFFFAOYSA-N
MW435.50 g/mol
LogP2.15
Rot. Bonds7

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

1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-(pyridin-3-ylmethyl)thiourea;oxalic acid (PubChem CID 11958732) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-(pyridin-3-ylmethyl)thiourea;oxalic acid.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-(pyridin-3-ylmethyl)thiourea;oxalic acid
PubChem CID11958732
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-(pyridin-3-ylmethyl)thiourea;oxalic acid
SMILESCCNC(=S)N(Cc1cccnc1)Cc1ccc(OC)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H23N3O2S.C2H2O4/c1-4-20-18(24)21(13-15-6-5-9-19-11-15)12-14-7-8-16(22-2)17(10-14)23-3;3-1(4)2(5)6/h5-11H,4,12-13H2,1-3H3,(H,20,24);(H,3,4)(H,5,6)
InChIKeyAZYPOVQOJDZVFD-UHFFFAOYSA-N
XLogP2.15
TPSA121.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.15
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-ethyl-1-(pyridin-3-ylmethyl)thiourea;oxalic acid?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-(pyridin-3-ylmethyl)thiourea;oxalic acid (CID 11958732) is 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-(pyridin-3-ylmethyl)thiourea;oxalic acid.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-(pyridin-3-ylmethyl)thiourea;oxalic acid?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-(pyridin-3-ylmethyl)thiourea;oxalic acid is CCNC(=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-ethyl-1-(pyridin-3-ylmethyl)thiourea;oxalic acid?
The InChIKey is AZYPOVQOJDZVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S.C2H2O4/c1-4-20-18(24)21(13-15-6-5-9-19-11-15)12-14-7-8-16(22-2)17(10-14)23-3;3-1(4)2(5)6/h5-11H,4,12-13H2,1-3H3,(H,20,24);(H,3,4)(H,5,6).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-(pyridin-3-ylmethyl)thiourea;oxalic acid?
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-(pyridin-3-ylmethyl)thiourea;oxalic acid has a molecular weight of 435.50 g/mol, XLogP of 2.15, 7 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-ethyl-1-(pyridin-3-ylmethyl)thiourea;oxalic acid is sourced from PubChem (CID 11958732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).