N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]naphthalene-2-carboxamide

C24H27N3O2S — CID 10047824

IUPACN-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]naphthalene-2-carboxamide
SMILESCN(CCOCCNC(=S)NC(=O)c1ccc2ccccc2c1)Cc1ccccc1
InChIInChI=1S/C24H27N3O2S/c1-27(18-19-7-3-2-4-8-19)14-16-29-15-13-25-24(30)26-23(28)22-12-11-20-9-5-6-10-21(20)17-22/h2-12,17H,13-16,18H2,1H3,(H2,25,26,28,30)
InChIKeyCOHWMQXSPQSORZ-UHFFFAOYSA-N
MW421.57 g/mol
LogP3.59
Rot. Bonds9

About N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]naphthalene-2-carboxamide

N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]naphthalene-2-carboxamide (PubChem CID 10047824) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]naphthalene-2-carboxamide
PubChem CID10047824
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC NameN-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]naphthalene-2-carboxamide
SMILESCN(CCOCCNC(=S)NC(=O)c1ccc2ccccc2c1)Cc1ccccc1
InChIInChI=1S/C24H27N3O2S/c1-27(18-19-7-3-2-4-8-19)14-16-29-15-13-25-24(30)26-23(28)22-12-11-20-9-5-6-10-21(20)17-22/h2-12,17H,13-16,18H2,1H3,(H2,25,26,28,30)
InChIKeyCOHWMQXSPQSORZ-UHFFFAOYSA-N
XLogP3.59
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]naphthalene-2-carboxamide?
The IUPAC name of N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]naphthalene-2-carboxamide (CID 10047824) is N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]naphthalene-2-carboxamide is CN(CCOCCNC(=S)NC(=O)c1ccc2ccccc2c1)Cc1ccccc1.
What is the InChIKey of N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]naphthalene-2-carboxamide?
The InChIKey is COHWMQXSPQSORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-27(18-19-7-3-2-4-8-19)14-16-29-15-13-25-24(30)26-23(28)22-12-11-20-9-5-6-10-21(20)17-22/h2-12,17H,13-16,18H2,1H3,(H2,25,26,28,30).
What are the key properties of N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]naphthalene-2-carboxamide?
N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]naphthalene-2-carboxamide has a molecular weight of 421.57 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]naphthalene-2-carboxamide is sourced from PubChem (CID 10047824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).