1-[(2-ethoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)thiourea

C16H19N3OS — CID 100634916

IUPAC1-[(2-ethoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)thiourea
SMILESCCOc1ccccc1CNC(=S)Nc1cccc(C)n1
InChIInChI=1S/C16H19N3OS/c1-3-20-14-9-5-4-8-13(14)11-17-16(21)19-15-10-6-7-12(2)18-15/h4-10H,3,11H2,1-2H3,(H2,17,18,19,21)
InChIKeyLUUAPVSJSJPKQK-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.28
Rot. Bonds5

About 1-[(2-ethoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)thiourea

1-[(2-ethoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)thiourea (PubChem CID 100634916) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)thiourea
PubChem CID100634916
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name1-[(2-ethoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)thiourea
SMILESCCOc1ccccc1CNC(=S)Nc1cccc(C)n1
InChIInChI=1S/C16H19N3OS/c1-3-20-14-9-5-4-8-13(14)11-17-16(21)19-15-10-6-7-12(2)18-15/h4-10H,3,11H2,1-2H3,(H2,17,18,19,21)
InChIKeyLUUAPVSJSJPKQK-UHFFFAOYSA-N
XLogP3.28
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100638046
1-(2,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]thiourea
CID 94494107
1-(3,5-dichlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea
CID 3753198
1-[3-(4-ethoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100702008
1-[(2-ethoxyphenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100634662
methyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]benzoate
CID 100634431
1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100751951
1-(2-methoxyphenyl)-3-(6-methyl-2-pyridinyl)thiourea
CID 3001925
ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate
CID 100634499
1-(4-bromo-3-chlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea
CID 100634270
1-(6-methyl-2-pyridinyl)-3-[(2S)-2-phenylpropyl]thiourea
CID 3008818
1-(6-methyl-2-pyridinyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea
CID 100750904

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)thiourea (CID 100634916) is 1-[(2-ethoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)thiourea is CCOc1ccccc1CNC(=S)Nc1cccc(C)n1.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)thiourea?
The InChIKey is LUUAPVSJSJPKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-3-20-14-9-5-4-8-13(14)11-17-16(21)19-15-10-6-7-12(2)18-15/h4-10H,3,11H2,1-2H3,(H2,17,18,19,21).
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)thiourea?
1-[(2-ethoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)thiourea has a molecular weight of 301.42 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 100634916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).