1-ethyl-3-(2-methylphenyl)-1-naphthalen-1-ylthiourea

C20H20N2S — CID 23934124

IUPAC1-ethyl-3-(2-methylphenyl)-1-naphthalen-1-ylthiourea
SMILESCCN(C(=S)Nc1ccccc1C)c1cccc2ccccc12
InChIInChI=1S/C20H20N2S/c1-3-22(20(23)21-18-13-7-4-9-15(18)2)19-14-8-11-16-10-5-6-12-17(16)19/h4-14H,3H2,1-2H3,(H,21,23)
InChIKeyQBWABQWXYJCNOX-UHFFFAOYSA-N
MW320.46 g/mol
LogP5.37
Rot. Bonds3

About 1-ethyl-3-(2-methylphenyl)-1-naphthalen-1-ylthiourea

1-ethyl-3-(2-methylphenyl)-1-naphthalen-1-ylthiourea (PubChem CID 23934124) has the molecular formula C20H20N2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylphenyl)-1-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-ethyl-3-(2-methylphenyl)-1-naphthalen-1-ylthiourea
PubChem CID23934124
Molecular FormulaC20H20N2S
Molecular Weight320.46 g/mol
Exact Mass320.13
IUPAC Name1-ethyl-3-(2-methylphenyl)-1-naphthalen-1-ylthiourea
SMILESCCN(C(=S)Nc1ccccc1C)c1cccc2ccccc12
InChIInChI=1S/C20H20N2S/c1-3-22(20(23)21-18-13-7-4-9-15(18)2)19-14-8-11-16-10-5-6-12-17(16)19/h4-14H,3H2,1-2H3,(H,21,23)
InChIKeyQBWABQWXYJCNOX-UHFFFAOYSA-N
XLogP5.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.46
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-ethyl-3-(2-methylphenyl)-1-naphthalen-1-ylthiourea?
The IUPAC name of 1-ethyl-3-(2-methylphenyl)-1-naphthalen-1-ylthiourea (CID 23934124) is 1-ethyl-3-(2-methylphenyl)-1-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-ethyl-3-(2-methylphenyl)-1-naphthalen-1-ylthiourea?
The canonical SMILES for 1-ethyl-3-(2-methylphenyl)-1-naphthalen-1-ylthiourea is CCN(C(=S)Nc1ccccc1C)c1cccc2ccccc12.
What is the InChIKey of 1-ethyl-3-(2-methylphenyl)-1-naphthalen-1-ylthiourea?
The InChIKey is QBWABQWXYJCNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2S/c1-3-22(20(23)21-18-13-7-4-9-15(18)2)19-14-8-11-16-10-5-6-12-17(16)19/h4-14H,3H2,1-2H3,(H,21,23).
What are the key properties of 1-ethyl-3-(2-methylphenyl)-1-naphthalen-1-ylthiourea?
1-ethyl-3-(2-methylphenyl)-1-naphthalen-1-ylthiourea has a molecular weight of 320.46 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylphenyl)-1-naphthalen-1-ylthiourea is sourced from PubChem (CID 23934124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).