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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Related Compounds

1-(4-Methoxyphenyl)-3-(6-methyl-2-pyridinyl)thiourea
CID 2730951
2-[(3,4-Dimethoxyphenyl)amino]-4,6-dimethylnicotinonitrile
CID 712041
N-3-pyridinyl-N'-(3,4,5-trimethoxyphenyl)thiourea
CID 715733
N-(3,5-dimethoxyphenyl)-N'-2-pyridinylthiourea
CID 800478
N-(3,4-dimethoxyphenyl)-N'-(4,6-dimethyl-2-pyridinyl)thiourea
CID 970818
1-(3,4-Dimethoxyphenyl)-3-(3-methylpyridin-2-yl)thiourea
CID 978044
N-2-pyridinyl-N'-(3,4,5-trimethoxyphenyl)thiourea
CID 2992404
1-(1,3-Benzodioxol-5-yl)-3-(6-methyl-2-pyridinyl)urea
CID 6465706
1-methyl-N-(3,4,5-trimethoxyphenyl)pyridin-1-ium-2-amine iodide
CID 16245921
1-(4,6-Dimethylpyridin-2-yl)-3-(3-methoxyphenyl)thiourea
CID 2731492
6-phenyl-N-(3,4,5-trimethoxyphenyl)pyridin-2-amine
CID 9923850
4-(3,5-dimethoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
CID 53257192

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).