N-benzyl-N-methyl-3-(pentanoylcarbamothioylamino)benzamide

C21H25N3O2S — CID 26163159

IUPACN-benzyl-N-methyl-3-(pentanoylcarbamothioylamino)benzamide
SMILESCCCCC(=O)NC(=S)Nc1cccc(C(=O)N(C)Cc2ccccc2)c1
InChIInChI=1S/C21H25N3O2S/c1-3-4-13-19(25)23-21(27)22-18-12-8-11-17(14-18)20(26)24(2)15-16-9-6-5-7-10-16/h5-12,14H,3-4,13,15H2,1-2H3,(H2,22,23,25,27)
InChIKeyAPNDOXKCHNIWCB-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.96
Rot. Bonds7

About N-benzyl-N-methyl-3-(pentanoylcarbamothioylamino)benzamide

N-benzyl-N-methyl-3-(pentanoylcarbamothioylamino)benzamide (PubChem CID 26163159) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-benzyl-N-methyl-3-(pentanoylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-3-(pentanoylcarbamothioylamino)benzamide
PubChem CID26163159
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-benzyl-N-methyl-3-(pentanoylcarbamothioylamino)benzamide
SMILESCCCCC(=O)NC(=S)Nc1cccc(C(=O)N(C)Cc2ccccc2)c1
InChIInChI=1S/C21H25N3O2S/c1-3-4-13-19(25)23-21(27)22-18-12-8-11-17(14-18)20(26)24(2)15-16-9-6-5-7-10-16/h5-12,14H,3-4,13,15H2,1-2H3,(H2,22,23,25,27)
InChIKeyAPNDOXKCHNIWCB-UHFFFAOYSA-N
XLogP3.96
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-benzyl-N-methyl-3-(pentanoylcarbamothioylamino)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(hexanoylcarbamothioylamino)-N,N-dimethylbenzamide
CID 17232125
N-benzyl-3-(pentanoylcarbamothioylamino)benzamide
CID 28639041
ethyl (E)-4-[[3-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 26163163
N-benzyl-3-[[2-[3-(hexanoylamino)anilino]acetyl]amino]-N-methylbenzamide
CID 54841033
N-benzyl-N-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide
CID 26163237
3-benzamido-N-benzyl-N-methylbenzamide
CID 3936845
N-benzyl-2-(hexanoylcarbamothioylamino)-N-methylbenzamide
CID 4954109
butyl 3-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 19187871
N-benzyl-3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 43877386
N-benzyl-3-[[2-(butylamino)-2-oxoethyl]amino]-N-methylbenzamide
CID 54842110
N-benzyl-N-methyl-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide
CID 54782745
N-benzyl-3-[[2-(N-ethylanilino)acetyl]amino]-N-methylbenzamide
CID 54808952

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-3-(pentanoylcarbamothioylamino)benzamide?
The IUPAC name of N-benzyl-N-methyl-3-(pentanoylcarbamothioylamino)benzamide (CID 26163159) is N-benzyl-N-methyl-3-(pentanoylcarbamothioylamino)benzamide.
What is the SMILES notation for N-benzyl-N-methyl-3-(pentanoylcarbamothioylamino)benzamide?
The canonical SMILES for N-benzyl-N-methyl-3-(pentanoylcarbamothioylamino)benzamide is CCCCC(=O)NC(=S)Nc1cccc(C(=O)N(C)Cc2ccccc2)c1.
What is the InChIKey of N-benzyl-N-methyl-3-(pentanoylcarbamothioylamino)benzamide?
The InChIKey is APNDOXKCHNIWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-3-4-13-19(25)23-21(27)22-18-12-8-11-17(14-18)20(26)24(2)15-16-9-6-5-7-10-16/h5-12,14H,3-4,13,15H2,1-2H3,(H2,22,23,25,27).
What are the key properties of N-benzyl-N-methyl-3-(pentanoylcarbamothioylamino)benzamide?
N-benzyl-N-methyl-3-(pentanoylcarbamothioylamino)benzamide has a molecular weight of 383.52 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-3-(pentanoylcarbamothioylamino)benzamide is sourced from PubChem (CID 26163159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).