N-(3-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide

C28H31N3O2S — CID 54782752

IUPACN-(3-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide
SMILESCc1cccc(NC(=O)c2cccc(NC(=S)NC(=O)C(C)c3ccc(CC(C)C)cc3)c2)c1
InChIInChI=1S/C28H31N3O2S/c1-18(2)15-21-11-13-22(14-12-21)20(4)26(32)31-28(34)30-25-10-6-8-23(17-25)27(33)29-24-9-5-7-19(3)16-24/h5-14,16-18,20H,15H2,1-4H3,(H,29,33)(H2,30,31,32,34)
InChIKeyRBHJJNOOEFJEHN-UHFFFAOYSA-N
MW473.64 g/mol
LogP6.06
Rot. Bonds7

About N-(3-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide

N-(3-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide (PubChem CID 54782752) has the molecular formula C28H31N3O2S and a molecular weight of 473.64 g/mol. Its IUPAC name is N-(3-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide
PubChem CID54782752
Molecular FormulaC28H31N3O2S
Molecular Weight473.64 g/mol
Exact Mass473.21
IUPAC NameN-(3-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide
SMILESCc1cccc(NC(=O)c2cccc(NC(=S)NC(=O)C(C)c3ccc(CC(C)C)cc3)c2)c1
InChIInChI=1S/C28H31N3O2S/c1-18(2)15-21-11-13-22(14-12-21)20(4)26(32)31-28(34)30-25-10-6-8-23(17-25)27(33)29-24-9-5-7-19(3)16-24/h5-14,16-18,20H,15H2,1-4H3,(H,29,33)(H2,30,31,32,34)
InChIKeyRBHJJNOOEFJEHN-UHFFFAOYSA-N
XLogP6.06
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 56.06
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-(3-methylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 5183452
2-[4-(2-methylpropyl)phenyl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide
CID 54782396
N-benzyl-N-methyl-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide
CID 54782745
N-(3-methylphenyl)-3-(2-methylpropyl)benzamide
CID 158758785
2-[4-(2-methylpropyl)phenyl]-N-[(3-nitrophenyl)carbamothioyl]propanamide
CID 54782574
N-[(3-butan-2-yloxyphenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782472
N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782363
N-benzyl-3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzamide
CID 54782283
N-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide
CID 26164526
N-[(2-ethyl-6-methylphenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782467
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782501
(2S)-N-(3,5-dimethylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 1228329

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide?
The IUPAC name of N-(3-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide (CID 54782752) is N-(3-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide.
What is the SMILES notation for N-(3-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide?
The canonical SMILES for N-(3-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide is Cc1cccc(NC(=O)c2cccc(NC(=S)NC(=O)C(C)c3ccc(CC(C)C)cc3)c2)c1.
What is the InChIKey of N-(3-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide?
The InChIKey is RBHJJNOOEFJEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2S/c1-18(2)15-21-11-13-22(14-12-21)20(4)26(32)31-28(34)30-25-10-6-8-23(17-25)27(33)29-24-9-5-7-19(3)16-24/h5-14,16-18,20H,15H2,1-4H3,(H,29,33)(H2,30,31,32,34).
What are the key properties of N-(3-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide?
N-(3-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide has a molecular weight of 473.64 g/mol, XLogP of 6.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide is sourced from PubChem (CID 54782752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).