N-benzyl-N-methyl-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide

C25H25N3O2S — CID 26163913

IUPACN-benzyl-N-methyl-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
SMILESCc1ccccc1CC(=O)NC(=S)Nc1ccccc1C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C25H25N3O2S/c1-18-10-6-7-13-20(18)16-23(29)27-25(31)26-22-15-9-8-14-21(22)24(30)28(2)17-19-11-4-3-5-12-19/h3-15H,16-17H2,1-2H3,(H2,26,27,29,31)
InChIKeyREKLXIBITQVKTB-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.32
Rot. Bonds6

About N-benzyl-N-methyl-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide

N-benzyl-N-methyl-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide (PubChem CID 26163913) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
PubChem CID26163913
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC NameN-benzyl-N-methyl-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
SMILESCc1ccccc1CC(=O)NC(=S)Nc1ccccc1C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C25H25N3O2S/c1-18-10-6-7-13-20(18)16-23(29)27-25(31)26-22-15-9-8-14-21(22)24(30)28(2)17-19-11-4-3-5-12-19/h3-15H,16-17H2,1-2H3,(H2,26,27,29,31)
InChIKeyREKLXIBITQVKTB-UHFFFAOYSA-N
XLogP4.32
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.32
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

N-benzyl-N-methyl-2-(propanoylcarbamothioylamino)benzamide
CID 4937547
N-benzyl-2-(hexanoylcarbamothioylamino)-N-methylbenzamide
CID 4954109
2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 26163888
N-benzyl-2-[(2-methoxyacetyl)amino]-N-methylbenzamide
CID 17311924
N-benzyl-N-methyl-2-(2-methylpropanoylamino)benzamide
CID 30336748
N-benzyl-2-[(4-chlorobenzoyl)carbamothioylamino]-N-methylbenzamide
CID 4937543
ethyl (E)-4-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 6234302
3-phenylpropyl 5-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
CID 4923432
N-(furan-2-ylmethyl)-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26163918
N-benzyl-N-methyl-2-(3-naphthalen-1-ylprop-2-enoylcarbamothioylamino)benzamide
CID 4937556
N-benzyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-methylbenzamide
CID 6234295
N-benzyl-2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-methylbenzamide
CID 4937559

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide?
The IUPAC name of N-benzyl-N-methyl-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide (CID 26163913) is N-benzyl-N-methyl-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-benzyl-N-methyl-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide?
The canonical SMILES for N-benzyl-N-methyl-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide is Cc1ccccc1CC(=O)NC(=S)Nc1ccccc1C(=O)N(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-methyl-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide?
The InChIKey is REKLXIBITQVKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-18-10-6-7-13-20(18)16-23(29)27-25(31)26-22-15-9-8-14-21(22)24(30)28(2)17-19-11-4-3-5-12-19/h3-15H,16-17H2,1-2H3,(H2,26,27,29,31).
What are the key properties of N-benzyl-N-methyl-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide?
N-benzyl-N-methyl-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide has a molecular weight of 431.56 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide is sourced from PubChem (CID 26163913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).