N-benzyl-3-(pentanoylcarbamothioylamino)benzamide

C20H23N3O2S — CID 28639041

IUPACN-benzyl-3-(pentanoylcarbamothioylamino)benzamide
SMILESCCCCC(=O)NC(=S)Nc1cccc(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C20H23N3O2S/c1-2-3-12-18(24)23-20(26)22-17-11-7-10-16(13-17)19(25)21-14-15-8-5-4-6-9-15/h4-11,13H,2-3,12,14H2,1H3,(H,21,25)(H2,22,23,24,26)
InChIKeyOXXZLUGWIPSSJN-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.62
Rot. Bonds7

About N-benzyl-3-(pentanoylcarbamothioylamino)benzamide

N-benzyl-3-(pentanoylcarbamothioylamino)benzamide (PubChem CID 28639041) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-benzyl-3-(pentanoylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-benzyl-3-(pentanoylcarbamothioylamino)benzamide
PubChem CID28639041
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC NameN-benzyl-3-(pentanoylcarbamothioylamino)benzamide
SMILESCCCCC(=O)NC(=S)Nc1cccc(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C20H23N3O2S/c1-2-3-12-18(24)23-20(26)22-17-11-7-10-16(13-17)19(25)21-14-15-8-5-4-6-9-15/h4-11,13H,2-3,12,14H2,1H3,(H,21,25)(H2,22,23,24,26)
InChIKeyOXXZLUGWIPSSJN-UHFFFAOYSA-N
XLogP3.62
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3-(octanoylcarbamothioylamino)benzamide
CID 17197277
N-benzyl-N-methyl-3-(pentanoylcarbamothioylamino)benzamide
CID 26163159
N-benzyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 28639103
3-(hexanoylcarbamothioylamino)-N-(2-methoxyethyl)benzamide
CID 17219309
N,N'-bis[3-(benzylcarbamoyl)phenyl]nonanediamide
CID 43887216
N-benzyl-3-[(2-cyclopentylacetyl)carbamothioylamino]benzamide
CID 54786576
N-benzyl-3-(2-phenylethylcarbamothioylamino)benzamide
CID 17023803
N-benzyl-3-[(4-methoxyphenyl)carbamothioylamino]benzamide
CID 17262330
3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 17197737
N-butan-2-yl-3-(pentanoylcarbamothioylamino)benzamide
CID 17199208
3-(hexanoylcarbamothioylamino)-N,N-dimethylbenzamide
CID 17232125
N-(1-phenylethyl)-3-(tetradecanoylcarbamothioylamino)benzamide
CID 54791327

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(pentanoylcarbamothioylamino)benzamide?
The IUPAC name of N-benzyl-3-(pentanoylcarbamothioylamino)benzamide (CID 28639041) is N-benzyl-3-(pentanoylcarbamothioylamino)benzamide.
What is the SMILES notation for N-benzyl-3-(pentanoylcarbamothioylamino)benzamide?
The canonical SMILES for N-benzyl-3-(pentanoylcarbamothioylamino)benzamide is CCCCC(=O)NC(=S)Nc1cccc(C(=O)NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-3-(pentanoylcarbamothioylamino)benzamide?
The InChIKey is OXXZLUGWIPSSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-2-3-12-18(24)23-20(26)22-17-11-7-10-16(13-17)19(25)21-14-15-8-5-4-6-9-15/h4-11,13H,2-3,12,14H2,1H3,(H,21,25)(H2,22,23,24,26).
What are the key properties of N-benzyl-3-(pentanoylcarbamothioylamino)benzamide?
N-benzyl-3-(pentanoylcarbamothioylamino)benzamide has a molecular weight of 369.49 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(pentanoylcarbamothioylamino)benzamide is sourced from PubChem (CID 28639041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).