1-[3-(4-ethoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea

C18H23N3OS — CID 100702008

IUPAC1-[3-(4-ethoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
SMILESCCOc1ccc(CCCNC(=S)Nc2cccc(C)n2)cc1
InChIInChI=1S/C18H23N3OS/c1-3-22-16-11-9-15(10-12-16)7-5-13-19-18(23)21-17-8-4-6-14(2)20-17/h4,6,8-12H,3,5,7,13H2,1-2H3,(H2,19,20,21,23)
InChIKeyCCRVNVIWZOUAQO-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.71
Rot. Bonds7

About 1-[3-(4-ethoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea

1-[3-(4-ethoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea (PubChem CID 100702008) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-[3-(4-ethoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-ethoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
PubChem CID100702008
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name1-[3-(4-ethoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
SMILESCCOc1ccc(CCCNC(=S)Nc2cccc(C)n2)cc1
InChIInChI=1S/C18H23N3OS/c1-3-22-16-11-9-15(10-12-16)7-5-13-19-18(23)21-17-8-4-6-14(2)20-17/h4,6,8-12H,3,5,7,13H2,1-2H3,(H2,19,20,21,23)
InChIKeyCCRVNVIWZOUAQO-UHFFFAOYSA-N
XLogP3.71
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100614312
1-[(2-ethoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100634916
1-[3-(4-methylphenyl)sulfanylpropyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100689011
1-(6-methyl-2-pyridinyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea
CID 100750904
2-(4-butylphenyl)-N-(6-methyl-2-pyridinyl)acetamide
CID 46651760
1-(6-methyl-2-pyridinyl)-3-(4-phenylbutan-2-yl)thiourea
CID 133215865
1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)propyl]thiourea
CID 100677572
1-(4-ethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614832
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100653290
1-(3-cyclohexylsulfanylpropyl)-3-(6-methyl-2-pyridinyl)thiourea
CID 100690118
1-(4-ethoxyphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8620160
1-(6-methyl-2-pyridinyl)-3-(3-phenoxypropyl)urea
CID 108883164

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[3-(4-ethoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea (CID 100702008) is 1-[3-(4-ethoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[3-(4-ethoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[3-(4-ethoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea is CCOc1ccc(CCCNC(=S)Nc2cccc(C)n2)cc1.
What is the InChIKey of 1-[3-(4-ethoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea?
The InChIKey is CCRVNVIWZOUAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-3-22-16-11-9-15(10-12-16)7-5-13-19-18(23)21-17-8-4-6-14(2)20-17/h4,6,8-12H,3,5,7,13H2,1-2H3,(H2,19,20,21,23).
What are the key properties of 1-[3-(4-ethoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea?
1-[3-(4-ethoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea has a molecular weight of 329.47 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 100702008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).