1-(4-ethoxyphenyl)-3-naphthalen-1-ylthiourea

C19H18N2OS — CID 15502790

IUPAC1-(4-ethoxyphenyl)-3-naphthalen-1-ylthiourea
SMILESCCOc1ccc(NC(=S)Nc2cccc3ccccc23)cc1
InChIInChI=1S/C19H18N2OS/c1-2-22-16-12-10-15(11-13-16)20-19(23)21-18-9-5-7-14-6-3-4-8-17(14)18/h3-13H,2H2,1H3,(H2,20,21,23)
InChIKeyNDIALDRSRPLIMZ-UHFFFAOYSA-N
MW322.43 g/mol
LogP5.05
Rot. Bonds4

About 1-(4-ethoxyphenyl)-3-naphthalen-1-ylthiourea

1-(4-ethoxyphenyl)-3-naphthalen-1-ylthiourea (PubChem CID 15502790) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-naphthalen-1-ylthiourea
PubChem CID15502790
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC Name1-(4-ethoxyphenyl)-3-naphthalen-1-ylthiourea
SMILESCCOc1ccc(NC(=S)Nc2cccc3ccccc23)cc1
InChIInChI=1S/C19H18N2OS/c1-2-22-16-12-10-15(11-13-16)20-19(23)21-18-9-5-7-14-6-3-4-8-17(14)18/h3-13H,2H2,1H3,(H2,20,21,23)
InChIKeyNDIALDRSRPLIMZ-UHFFFAOYSA-N
XLogP5.05
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.43
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(4-ethoxyphenyl)-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-naphthalen-1-ylthiourea (CID 15502790) is 1-(4-ethoxyphenyl)-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-naphthalen-1-ylthiourea is CCOc1ccc(NC(=S)Nc2cccc3ccccc23)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-naphthalen-1-ylthiourea?
The InChIKey is NDIALDRSRPLIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS/c1-2-22-16-12-10-15(11-13-16)20-19(23)21-18-9-5-7-14-6-3-4-8-17(14)18/h3-13H,2H2,1H3,(H2,20,21,23).
What are the key properties of 1-(4-ethoxyphenyl)-3-naphthalen-1-ylthiourea?
1-(4-ethoxyphenyl)-3-naphthalen-1-ylthiourea has a molecular weight of 322.43 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 15502790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).