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

C15H17N3O2S — CID 971330

IUPAC1-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)NCc2ccccn2)cc1OC
InChIInChI=1S/C15H17N3O2S/c1-19-13-7-6-11(9-14(13)20-2)18-15(21)17-10-12-5-3-4-8-16-12/h3-9H,10H2,1-2H3,(H2,17,18,21)
InChIKeyXVMJDYTUYWQZCN-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.59
Rot. Bonds5

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

1-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea (PubChem CID 971330) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea
PubChem CID971330
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)NCc2ccccn2)cc1OC
InChIInChI=1S/C15H17N3O2S/c1-19-13-7-6-11(9-14(13)20-2)18-15(21)17-10-12-5-3-4-8-16-12/h3-9H,10H2,1-2H3,(H2,17,18,21)
InChIKeyXVMJDYTUYWQZCN-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': 'thio_urea_E(7)', '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)-3-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea (CID 971330) is 1-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea is COc1ccc(NC(=S)NCc2ccccn2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea?
The InChIKey is XVMJDYTUYWQZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-19-13-7-6-11(9-14(13)20-2)18-15(21)17-10-12-5-3-4-8-16-12/h3-9H,10H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea?
1-(3,4-dimethoxyphenyl)-3-(pyridin-2-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-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 971330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).