N-benzyl-2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetamide

C23H24N4OS — CID 4246221

IUPACN-benzyl-2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetamide
SMILESO=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)NCc1ccccc1
InChIInChI=1S/C23H24N4OS/c28-22(25-15-19-8-3-1-4-9-19)16-26-23(29)27(17-20-10-5-2-6-11-20)18-21-12-7-13-24-14-21/h1-14H,15-18H2,(H,25,28)(H,26,29)
InChIKeyFMCQDOJMQXSWII-UHFFFAOYSA-N
MW404.54 g/mol
LogP3.27
Rot. Bonds8

About N-benzyl-2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetamide

N-benzyl-2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetamide (PubChem CID 4246221) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is N-benzyl-2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetamide
PubChem CID4246221
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC NameN-benzyl-2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetamide
SMILESO=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)NCc1ccccc1
InChIInChI=1S/C23H24N4OS/c28-22(25-15-19-8-3-1-4-9-19)16-26-23(29)27(17-20-10-5-2-6-11-20)18-21-12-7-13-24-14-21/h1-14H,15-18H2,(H,25,28)(H,26,29)
InChIKeyFMCQDOJMQXSWII-UHFFFAOYSA-N
XLogP3.27
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-benzyl-2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetamide?
The IUPAC name of N-benzyl-2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetamide (CID 4246221) is N-benzyl-2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetamide.
What is the SMILES notation for N-benzyl-2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetamide?
The canonical SMILES for N-benzyl-2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetamide is O=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetamide?
The InChIKey is FMCQDOJMQXSWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c28-22(25-15-19-8-3-1-4-9-19)16-26-23(29)27(17-20-10-5-2-6-11-20)18-21-12-7-13-24-14-21/h1-14H,15-18H2,(H,25,28)(H,26,29).
What are the key properties of N-benzyl-2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetamide?
N-benzyl-2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetamide has a molecular weight of 404.54 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetamide is sourced from PubChem (CID 4246221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).