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

C19H24N4O2S — CID 5152118

IUPAC2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1
InChIInChI=1S/C19H24N4O2S/c1-25-11-10-21-18(24)13-22-19(26)23(14-16-6-3-2-4-7-16)15-17-8-5-9-20-12-17/h2-9,12H,10-11,13-15H2,1H3,(H,21,24)(H,22,26)
InChIKeyDDCDJPLFNXPCAU-UHFFFAOYSA-N
MW372.49 g/mol
LogP1.72
Rot. Bonds9

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

2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide (PubChem CID 5152118) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide
PubChem CID5152118
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1
InChIInChI=1S/C19H24N4O2S/c1-25-11-10-21-18(24)13-22-19(26)23(14-16-6-3-2-4-7-16)15-17-8-5-9-20-12-17/h2-9,12H,10-11,13-15H2,1H3,(H,21,24)(H,22,26)
InChIKeyDDCDJPLFNXPCAU-UHFFFAOYSA-N
XLogP1.72
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 51.72
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 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide (CID 5152118) is 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1.
What is the InChIKey of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide?
The InChIKey is DDCDJPLFNXPCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-25-11-10-21-18(24)13-22-19(26)23(14-16-6-3-2-4-7-16)15-17-8-5-9-20-12-17/h2-9,12H,10-11,13-15H2,1H3,(H,21,24)(H,22,26).
What are the key properties of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide?
2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide has a molecular weight of 372.49 g/mol, XLogP of 1.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 5152118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).