N-[4-(hexanoylcarbamothioylamino)phenyl]-2-methylbenzamide

C21H25N3O2S — CID 17251791

IUPACN-[4-(hexanoylcarbamothioylamino)phenyl]-2-methylbenzamide
SMILESCCCCCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccccc2C)cc1
InChIInChI=1S/C21H25N3O2S/c1-3-4-5-10-19(25)24-21(27)23-17-13-11-16(12-14-17)22-20(26)18-9-7-6-8-15(18)2/h6-9,11-14H,3-5,10H2,1-2H3,(H,22,26)(H2,23,24,25,27)
InChIKeyNWHAMKXWWYDJSM-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.64
Rot. Bonds7

About N-[4-(hexanoylcarbamothioylamino)phenyl]-2-methylbenzamide

N-[4-(hexanoylcarbamothioylamino)phenyl]-2-methylbenzamide (PubChem CID 17251791) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-[4-(hexanoylcarbamothioylamino)phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-(hexanoylcarbamothioylamino)phenyl]-2-methylbenzamide
PubChem CID17251791
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-[4-(hexanoylcarbamothioylamino)phenyl]-2-methylbenzamide
SMILESCCCCCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccccc2C)cc1
InChIInChI=1S/C21H25N3O2S/c1-3-4-5-10-19(25)24-21(27)23-17-13-11-16(12-14-17)22-20(26)18-9-7-6-8-15(18)2/h6-9,11-14H,3-5,10H2,1-2H3,(H,22,26)(H2,23,24,25,27)
InChIKeyNWHAMKXWWYDJSM-UHFFFAOYSA-N
XLogP4.64
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3,4-dimethylphenyl)-2-(tetradecanoylcarbamothioylamino)benzamide
CID 54792273
N-[(4-anilinophenyl)carbamothioyl]hexanamide
CID 4954014
2-methyl-N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]benzamide
CID 17251758
N-[4-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide
CID 961064
N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
CID 54791172
N-[4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251768
N-[(4-acetamidophenyl)carbamothioyl]pentanamide
CID 4925620
N-[(4-bromophenyl)carbamothioyl]tetradecanamide
CID 54791999
N-[(4-bromophenyl)carbamothioyl]heptanamide
CID 54789223
N-[(4-bromophenyl)carbamothioyl]decanamide
CID 4599509
N-[(4-fluorophenyl)carbamothioyl]tetradecanamide
CID 54792031
N-[(4-chlorophenyl)carbamothioyl]octanamide
CID 4958861

Frequently Asked Questions

What is the IUPAC name of N-[4-(hexanoylcarbamothioylamino)phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-(hexanoylcarbamothioylamino)phenyl]-2-methylbenzamide (CID 17251791) is N-[4-(hexanoylcarbamothioylamino)phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-(hexanoylcarbamothioylamino)phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-(hexanoylcarbamothioylamino)phenyl]-2-methylbenzamide is CCCCCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccccc2C)cc1.
What is the InChIKey of N-[4-(hexanoylcarbamothioylamino)phenyl]-2-methylbenzamide?
The InChIKey is NWHAMKXWWYDJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-3-4-5-10-19(25)24-21(27)23-17-13-11-16(12-14-17)22-20(26)18-9-7-6-8-15(18)2/h6-9,11-14H,3-5,10H2,1-2H3,(H,22,26)(H2,23,24,25,27).
What are the key properties of N-[4-(hexanoylcarbamothioylamino)phenyl]-2-methylbenzamide?
N-[4-(hexanoylcarbamothioylamino)phenyl]-2-methylbenzamide has a molecular weight of 383.52 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hexanoylcarbamothioylamino)phenyl]-2-methylbenzamide is sourced from PubChem (CID 17251791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).