1-(2,6-diethylphenyl)-3-(3-ethenoxypropyl)thiourea

C16H24N2OS — CID 3669513

IUPAC1-(2,6-diethylphenyl)-3-(3-ethenoxypropyl)thiourea
SMILESC=COCCCNC(=S)Nc1c(CC)cccc1CC
InChIInChI=1S/C16H24N2OS/c1-4-13-9-7-10-14(5-2)15(13)18-16(20)17-11-8-12-19-6-3/h6-7,9-10H,3-5,8,11-12H2,1-2H3,(H2,17,18,20)
InChIKeySSGUXKKFVQQLEF-UHFFFAOYSA-N
MW292.45 g/mol
LogP3.65
Rot. Bonds8

About 1-(2,6-diethylphenyl)-3-(3-ethenoxypropyl)thiourea

1-(2,6-diethylphenyl)-3-(3-ethenoxypropyl)thiourea (PubChem CID 3669513) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-3-(3-ethenoxypropyl)thiourea.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-3-(3-ethenoxypropyl)thiourea
PubChem CID3669513
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name1-(2,6-diethylphenyl)-3-(3-ethenoxypropyl)thiourea
SMILESC=COCCCNC(=S)Nc1c(CC)cccc1CC
InChIInChI=1S/C16H24N2OS/c1-4-13-9-7-10-14(5-2)15(13)18-16(20)17-11-8-12-19-6-3/h6-7,9-10H,3-5,8,11-12H2,1-2H3,(H2,17,18,20)
InChIKeySSGUXKKFVQQLEF-UHFFFAOYSA-N
XLogP3.65
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-3-(3-ethenoxypropyl)thiourea?
The IUPAC name of 1-(2,6-diethylphenyl)-3-(3-ethenoxypropyl)thiourea (CID 3669513) is 1-(2,6-diethylphenyl)-3-(3-ethenoxypropyl)thiourea.
What is the SMILES notation for 1-(2,6-diethylphenyl)-3-(3-ethenoxypropyl)thiourea?
The canonical SMILES for 1-(2,6-diethylphenyl)-3-(3-ethenoxypropyl)thiourea is C=COCCCNC(=S)Nc1c(CC)cccc1CC.
What is the InChIKey of 1-(2,6-diethylphenyl)-3-(3-ethenoxypropyl)thiourea?
The InChIKey is SSGUXKKFVQQLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-4-13-9-7-10-14(5-2)15(13)18-16(20)17-11-8-12-19-6-3/h6-7,9-10H,3-5,8,11-12H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-(2,6-diethylphenyl)-3-(3-ethenoxypropyl)thiourea?
1-(2,6-diethylphenyl)-3-(3-ethenoxypropyl)thiourea has a molecular weight of 292.45 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-3-(3-ethenoxypropyl)thiourea is sourced from PubChem (CID 3669513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).