1-(6-methyl-2-pyridinyl)-3-(3,4,5-trimethoxyphenyl)thiourea

C16H19N3O3S — CID 2989959

IUPAC1-(6-methyl-2-pyridinyl)-3-(3,4,5-trimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)Nc2cccc(C)n2)cc(OC)c1OC
InChIInChI=1S/C16H19N3O3S/c1-10-6-5-7-14(17-10)19-16(23)18-11-8-12(20-2)15(22-4)13(9-11)21-3/h5-9H,1-4H3,(H2,17,18,19,23)
InChIKeyICROPTZNGCTTIQ-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.22
Rot. Bonds5

About 1-(6-methyl-2-pyridinyl)-3-(3,4,5-trimethoxyphenyl)thiourea

1-(6-methyl-2-pyridinyl)-3-(3,4,5-trimethoxyphenyl)thiourea (PubChem CID 2989959) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-(6-methyl-2-pyridinyl)-3-(3,4,5-trimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(6-methyl-2-pyridinyl)-3-(3,4,5-trimethoxyphenyl)thiourea
PubChem CID2989959
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name1-(6-methyl-2-pyridinyl)-3-(3,4,5-trimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)Nc2cccc(C)n2)cc(OC)c1OC
InChIInChI=1S/C16H19N3O3S/c1-10-6-5-7-14(17-10)19-16(23)18-11-8-12(20-2)15(22-4)13(9-11)21-3/h5-9H,1-4H3,(H2,17,18,19,23)
InChIKeyICROPTZNGCTTIQ-UHFFFAOYSA-N
XLogP3.22
TPSA64.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.22
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-(6-methyl-2-pyridinyl)-3-(3,4,5-trimethoxyphenyl)thiourea?
The IUPAC name of 1-(6-methyl-2-pyridinyl)-3-(3,4,5-trimethoxyphenyl)thiourea (CID 2989959) is 1-(6-methyl-2-pyridinyl)-3-(3,4,5-trimethoxyphenyl)thiourea.
What is the SMILES notation for 1-(6-methyl-2-pyridinyl)-3-(3,4,5-trimethoxyphenyl)thiourea?
The canonical SMILES for 1-(6-methyl-2-pyridinyl)-3-(3,4,5-trimethoxyphenyl)thiourea is COc1cc(NC(=S)Nc2cccc(C)n2)cc(OC)c1OC.
What is the InChIKey of 1-(6-methyl-2-pyridinyl)-3-(3,4,5-trimethoxyphenyl)thiourea?
The InChIKey is ICROPTZNGCTTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-10-6-5-7-14(17-10)19-16(23)18-11-8-12(20-2)15(22-4)13(9-11)21-3/h5-9H,1-4H3,(H2,17,18,19,23).
What are the key properties of 1-(6-methyl-2-pyridinyl)-3-(3,4,5-trimethoxyphenyl)thiourea?
1-(6-methyl-2-pyridinyl)-3-(3,4,5-trimethoxyphenyl)thiourea has a molecular weight of 333.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-2-pyridinyl)-3-(3,4,5-trimethoxyphenyl)thiourea is sourced from PubChem (CID 2989959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).