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

C21H28N4OS — CID 5128597

IUPAC2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1
InChIInChI=1S/C21H28N4OS/c1-17(2)10-12-23-20(26)14-24-21(27)25(15-18-7-4-3-5-8-18)16-19-9-6-11-22-13-19/h3-9,11,13,17H,10,12,14-16H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyLTBCLPAPHWLRJV-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.12
Rot. Bonds9

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

2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(3-methylbutyl)acetamide (PubChem CID 5128597) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(3-methylbutyl)acetamide
PubChem CID5128597
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1
InChIInChI=1S/C21H28N4OS/c1-17(2)10-12-23-20(26)14-24-21(27)25(15-18-7-4-3-5-8-18)16-19-9-6-11-22-13-19/h3-9,11,13,17H,10,12,14-16H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyLTBCLPAPHWLRJV-UHFFFAOYSA-N
XLogP3.12
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butan-2-ylacetamide
CID 5128589
2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(pyridin-3-ylmethyl)acetamide
CID 5128594
N-(3-methylbutyl)-N'-(pyridin-3-ylmethyl)propanediamide
CID 108947636
N-(3-methylbutyl)-3-(pyridin-3-ylmethylamino)propanamide
CID 109023656
N-(3-aminobutyl)-2-pyridin-3-ylacetamide
CID 63253983
1-benzyl-1-propan-2-yl-3-(pyridin-3-ylmethyl)urea
CID 110706279
2-(N-benzylanilino)-N-(3-methylbutyl)acetamide
CID 109005918
3-[acetyl(pyridin-3-ylmethyl)amino]-2-methylpropanoic acid
CID 82323200
3-methyl-N-(4-pyridin-3-ylbutyl)butanamide
CID 110661269
1-[(4-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea
CID 2726728
1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea
CID 17065496
3-(2-methylpropyl)-1-phenyl-1-(pyridin-3-ylmethyl)urea
CID 110426401

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(3-methylbutyl)acetamide (CID 5128597) is 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1.
What is the InChIKey of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(3-methylbutyl)acetamide?
The InChIKey is LTBCLPAPHWLRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-17(2)10-12-23-20(26)14-24-21(27)25(15-18-7-4-3-5-8-18)16-19-9-6-11-22-13-19/h3-9,11,13,17H,10,12,14-16H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(3-methylbutyl)acetamide?
2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(3-methylbutyl)acetamide has a molecular weight of 384.55 g/mol, XLogP of 3.12, 9 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-(3-methylbutyl)acetamide is sourced from PubChem (CID 5128597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).