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

C22H23N5OS — CID 5128594

IUPAC2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)NCc1cccnc1
InChIInChI=1S/C22H23N5OS/c28-21(25-14-19-8-4-10-23-12-19)15-26-22(29)27(16-18-6-2-1-3-7-18)17-20-9-5-11-24-13-20/h1-13H,14-17H2,(H,25,28)(H,26,29)
InChIKeyPJGLPFMGVSMJCO-UHFFFAOYSA-N
MW405.53 g/mol
LogP2.67
Rot. Bonds8

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

2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 5128594) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID5128594
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)NCc1cccnc1
InChIInChI=1S/C22H23N5OS/c28-21(25-14-19-8-4-10-23-12-19)15-26-22(29)27(16-18-6-2-1-3-7-18)17-20-9-5-11-24-13-20/h1-13H,14-17H2,(H,25,28)(H,26,29)
InChIKeyPJGLPFMGVSMJCO-UHFFFAOYSA-N
XLogP2.67
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(3-methylbutyl)acetamide
CID 5128597
2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-butan-2-ylacetamide
CID 5128589
2-[acetyl(pyridin-3-ylmethyl)amino]-N-(pyridin-3-ylmethyl)acetamide
CID 113163586
3-oxo-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 102234842
1-benzyl-1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 110706293
2-[acetyl-[(4-methylphenyl)methyl]amino]-N-(pyridin-3-ylmethyl)acetamide
CID 113161783
3,3-diphenyl-N-(pyridin-3-ylmethyl)propanamide
CID 690534
2-(4-phenylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 801778
2-(2-methylanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 108999506
1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea
CID 17065496
[3-(benzylamino)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate
CID 127028785
1,1-dimethyl-3-(pyridin-3-ylmethyl)thiourea
CID 2731465

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(pyridin-3-ylmethyl)acetamide (CID 5128594) is 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(pyridin-3-ylmethyl)acetamide is O=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)NCc1cccnc1.
What is the InChIKey of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is PJGLPFMGVSMJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c28-21(25-14-19-8-4-10-23-12-19)15-26-22(29)27(16-18-6-2-1-3-7-18)17-20-9-5-11-24-13-20/h1-13H,14-17H2,(H,25,28)(H,26,29).
What are the key properties of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(pyridin-3-ylmethyl)acetamide?
2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 405.53 g/mol, XLogP of 2.67, 8 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-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 5128594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).