1-(2,4-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea

C15H17N3O2S — CID 763140

IUPAC1-(2,4-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)NCc2cccnc2)c(OC)c1
InChIInChI=1S/C15H17N3O2S/c1-19-12-5-6-13(14(8-12)20-2)18-15(21)17-10-11-4-3-7-16-9-11/h3-9H,10H2,1-2H3,(H2,17,18,21)
InChIKeyBTIJGQCIDADJDT-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.59
Rot. Bonds5

About 1-(2,4-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea

1-(2,4-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea (PubChem CID 763140) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
PubChem CID763140
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name1-(2,4-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)NCc2cccnc2)c(OC)c1
InChIInChI=1S/C15H17N3O2S/c1-19-12-5-6-13(14(8-12)20-2)18-15(21)17-10-11-4-3-7-16-9-11/h3-9H,10H2,1-2H3,(H2,17,18,21)
InChIKeyBTIJGQCIDADJDT-UHFFFAOYSA-N
XLogP2.59
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(8-methoxyquinolin-5-yl)-3-(pyridin-3-ylmethyl)thiourea
CID 100596129
1-(2,4-dimethoxyphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19325125
5-(2,4-dimethoxyanilino)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 109235293
N-(2,4-dimethoxyphenyl)-5-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109235436
N-(2,4-dimethoxyphenyl)-5-(pyridin-3-ylmethylamino)pyrazine-2-carboxamide
CID 109283445
N-(2,4-dimethoxyphenyl)-6-(pyridin-3-ylmethylamino)pyridazine-3-carboxamide
CID 109121032
3-(2,4-dimethoxyphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4250092
1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4228715
3-(4-methoxyphenyl)-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide
CID 960092
N-(2,4-dimethoxyphenyl)-3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzamide
CID 39709892
4-N-(2,4-dimethoxyphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,5,6-triamine
CID 22542762
1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea (CID 763140) is 1-(2,4-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea is COc1ccc(NC(=S)NCc2cccnc2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea?
The InChIKey is BTIJGQCIDADJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-19-12-5-6-13(14(8-12)20-2)18-15(21)17-10-11-4-3-7-16-9-11/h3-9H,10H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea?
1-(2,4-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea has a molecular weight of 303.39 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 763140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).