1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)thiourea

C15H17N3O3S — CID 2992404

IUPAC1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)Nc2ccccn2)cc(OC)c1OC
InChIInChI=1S/C15H17N3O3S/c1-19-11-8-10(9-12(20-2)14(11)21-3)17-15(22)18-13-6-4-5-7-16-13/h4-9H,1-3H3,(H2,16,17,18,22)
InChIKeyCRZZQJYLRLATNE-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.92
Rot. Bonds5

About 1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)thiourea

1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)thiourea (PubChem CID 2992404) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)thiourea
PubChem CID2992404
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)Nc2ccccn2)cc(OC)c1OC
InChIInChI=1S/C15H17N3O3S/c1-19-11-8-10(9-12(20-2)14(11)21-3)17-15(22)18-13-6-4-5-7-16-13/h4-9H,1-3H3,(H2,16,17,18,22)
InChIKeyCRZZQJYLRLATNE-UHFFFAOYSA-N
XLogP2.92
TPSA64.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)thiourea?
The IUPAC name of 1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)thiourea (CID 2992404) is 1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)thiourea.
What is the SMILES notation for 1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)thiourea?
The canonical SMILES for 1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)thiourea is COc1cc(NC(=S)Nc2ccccn2)cc(OC)c1OC.
What is the InChIKey of 1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)thiourea?
The InChIKey is CRZZQJYLRLATNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-19-11-8-10(9-12(20-2)14(11)21-3)17-15(22)18-13-6-4-5-7-16-13/h4-9H,1-3H3,(H2,16,17,18,22).
What are the key properties of 1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)thiourea?
1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)thiourea has a molecular weight of 319.39 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)thiourea is sourced from PubChem (CID 2992404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).