2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide

C24H26N4OS — CID 5128590

IUPAC2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1)c1ccccc1
InChIInChI=1S/C24H26N4OS/c1-19(22-12-6-3-7-13-22)27-23(29)16-26-24(30)28(17-20-9-4-2-5-10-20)18-21-11-8-14-25-15-21/h2-15,19H,16-18H2,1H3,(H,26,30)(H,27,29)
InChIKeyOWVBFPUBFPIACU-UHFFFAOYSA-N
MW418.57 g/mol
LogP3.84
Rot. Bonds8

About 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide

2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide (PubChem CID 5128590) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide
PubChem CID5128590
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1)c1ccccc1
InChIInChI=1S/C24H26N4OS/c1-19(22-12-6-3-7-13-22)27-23(29)16-26-24(30)28(17-20-9-4-2-5-10-20)18-21-11-8-14-25-15-21/h2-15,19H,16-18H2,1H3,(H,26,30)(H,27,29)
InChIKeyOWVBFPUBFPIACU-UHFFFAOYSA-N
XLogP3.84
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 53.84
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 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide (CID 5128590) is 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide is CC(NC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1)c1ccccc1.
What is the InChIKey of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide?
The InChIKey is OWVBFPUBFPIACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-19(22-12-6-3-7-13-22)27-23(29)16-26-24(30)28(17-20-9-4-2-5-10-20)18-21-11-8-14-25-15-21/h2-15,19H,16-18H2,1H3,(H,26,30)(H,27,29).
What are the key properties of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide?
2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide has a molecular weight of 418.57 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 5128590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).