N-benzyl-2-[methyl-[(2-pentoxybenzoyl)carbamothioyl]amino]benzamide

C28H31N3O3S — CID 4947172

IUPACN-benzyl-2-[methyl-[(2-pentoxybenzoyl)carbamothioyl]amino]benzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)N(C)c1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C28H31N3O3S/c1-3-4-12-19-34-25-18-11-9-16-23(25)27(33)30-28(35)31(2)24-17-10-8-15-22(24)26(32)29-20-21-13-6-5-7-14-21/h5-11,13-18H,3-4,12,19-20H2,1-2H3,(H,29,32)(H,30,33,35)
InChIKeyMBULEHHKGQFKGN-UHFFFAOYSA-N
MW489.64 g/mol
LogP5.34
Rot. Bonds10

About N-benzyl-2-[methyl-[(2-pentoxybenzoyl)carbamothioyl]amino]benzamide

N-benzyl-2-[methyl-[(2-pentoxybenzoyl)carbamothioyl]amino]benzamide (PubChem CID 4947172) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is N-benzyl-2-[methyl-[(2-pentoxybenzoyl)carbamothioyl]amino]benzamide.

Molecular Properties

Compound NameN-benzyl-2-[methyl-[(2-pentoxybenzoyl)carbamothioyl]amino]benzamide
PubChem CID4947172
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC NameN-benzyl-2-[methyl-[(2-pentoxybenzoyl)carbamothioyl]amino]benzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)N(C)c1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C28H31N3O3S/c1-3-4-12-19-34-25-18-11-9-16-23(25)27(33)30-28(35)31(2)24-17-10-8-15-22(24)26(32)29-20-21-13-6-5-7-14-21/h5-11,13-18H,3-4,12,19-20H2,1-2H3,(H,29,32)(H,30,33,35)
InChIKeyMBULEHHKGQFKGN-UHFFFAOYSA-N
XLogP5.34
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.34
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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Related Compounds

N-benzyl-2-[(2-butoxybenzoyl)-methylamino]benzamide
CID 4941063
N-benzyl-2-[[4-(2-methoxyethoxy)benzoyl]carbamothioyl-methylamino]benzamide
CID 17353821
N-benzyl-2-[methyl-[2-(3-methylbutoxy)benzoyl]amino]benzamide
CID 4943560
N-benzyl-2-[[2-(4-chlorophenyl)acetyl]carbamothioyl-methylamino]benzamide
CID 4937030
N-benzyl-N-methyl-2-[(2-pentoxybenzoyl)carbamothioylamino]benzamide
CID 4947209
3-bromo-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343078
2-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4942752
N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 28640124
2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
CID 4947301
N-benzyl-2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17123042
2-[benzoylcarbamothioyl(methyl)amino]-N-(2-phenylethyl)benzamide
CID 4930713
N-benzyl-2-[methyl-(3-propoxybenzoyl)amino]benzamide
CID 4960086

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[methyl-[(2-pentoxybenzoyl)carbamothioyl]amino]benzamide?
The IUPAC name of N-benzyl-2-[methyl-[(2-pentoxybenzoyl)carbamothioyl]amino]benzamide (CID 4947172) is N-benzyl-2-[methyl-[(2-pentoxybenzoyl)carbamothioyl]amino]benzamide.
What is the SMILES notation for N-benzyl-2-[methyl-[(2-pentoxybenzoyl)carbamothioyl]amino]benzamide?
The canonical SMILES for N-benzyl-2-[methyl-[(2-pentoxybenzoyl)carbamothioyl]amino]benzamide is CCCCCOc1ccccc1C(=O)NC(=S)N(C)c1ccccc1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[methyl-[(2-pentoxybenzoyl)carbamothioyl]amino]benzamide?
The InChIKey is MBULEHHKGQFKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-3-4-12-19-34-25-18-11-9-16-23(25)27(33)30-28(35)31(2)24-17-10-8-15-22(24)26(32)29-20-21-13-6-5-7-14-21/h5-11,13-18H,3-4,12,19-20H2,1-2H3,(H,29,32)(H,30,33,35).
What are the key properties of N-benzyl-2-[methyl-[(2-pentoxybenzoyl)carbamothioyl]amino]benzamide?
N-benzyl-2-[methyl-[(2-pentoxybenzoyl)carbamothioyl]amino]benzamide has a molecular weight of 489.64 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[methyl-[(2-pentoxybenzoyl)carbamothioyl]amino]benzamide is sourced from PubChem (CID 4947172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).