1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-naphthalen-1-ylthiourea

C23H27N3OS — CID 10318438

IUPAC1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-naphthalen-1-ylthiourea
SMILESCN(CCOCCNC(=S)Nc1cccc2ccccc12)Cc1ccccc1
InChIInChI=1S/C23H27N3OS/c1-26(18-19-8-3-2-4-9-19)15-17-27-16-14-24-23(28)25-22-13-7-11-20-10-5-6-12-21(20)22/h2-13H,14-18H2,1H3,(H2,24,25,28)
InChIKeyQWSNDOLNOYZUGA-UHFFFAOYSA-N
MW393.56 g/mol
LogP4.27
Rot. Bonds9

About 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-naphthalen-1-ylthiourea

1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-naphthalen-1-ylthiourea (PubChem CID 10318438) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-naphthalen-1-ylthiourea
PubChem CID10318438
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-naphthalen-1-ylthiourea
SMILESCN(CCOCCNC(=S)Nc1cccc2ccccc12)Cc1ccccc1
InChIInChI=1S/C23H27N3OS/c1-26(18-19-8-3-2-4-9-19)15-17-27-16-14-24-23(28)25-22-13-7-11-20-10-5-6-12-21(20)22/h2-13H,14-18H2,1H3,(H2,24,25,28)
InChIKeyQWSNDOLNOYZUGA-UHFFFAOYSA-N
XLogP4.27
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.27
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-naphthalen-1-ylthiourea (CID 10318438) is 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-naphthalen-1-ylthiourea is CN(CCOCCNC(=S)Nc1cccc2ccccc12)Cc1ccccc1.
What is the InChIKey of 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-naphthalen-1-ylthiourea?
The InChIKey is QWSNDOLNOYZUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-26(18-19-8-3-2-4-9-19)15-17-27-16-14-24-23(28)25-22-13-7-11-20-10-5-6-12-21(20)22/h2-13H,14-18H2,1H3,(H2,24,25,28).
What are the key properties of 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-naphthalen-1-ylthiourea?
1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-naphthalen-1-ylthiourea has a molecular weight of 393.56 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 10318438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).