N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-propylbenzamide

C24H32N4O2S — CID 57400270

IUPACN-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-propylbenzamide
SMILESCCCc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)cc1
InChIInChI=1S/C24H32N4O2S/c1-4-7-18-9-11-19(12-10-18)23(30)27-24(31)26-21-15-13-20(14-16-21)25-22(29)8-5-6-17-28(2)3/h9-16H,4-8,17H2,1-3H3,(H,25,29)(H2,26,27,30,31)
InChIKeyWAQCLZPMZWQVCT-UHFFFAOYSA-N
MW440.61 g/mol
LogP4.44
Rot. Bonds10

About N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-propylbenzamide

N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-propylbenzamide (PubChem CID 57400270) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-propylbenzamide.

Molecular Properties

Compound NameN-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-propylbenzamide
PubChem CID57400270
Molecular FormulaC24H32N4O2S
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC NameN-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-propylbenzamide
SMILESCCCc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)cc1
InChIInChI=1S/C24H32N4O2S/c1-4-7-18-9-11-19(12-10-18)23(30)27-24(31)26-21-15-13-20(14-16-21)25-22(29)8-5-6-17-28(2)3/h9-16H,4-8,17H2,1-3H3,(H,25,29)(H2,26,27,30,31)
InChIKeyWAQCLZPMZWQVCT-UHFFFAOYSA-N
XLogP4.44
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-propylbenzamide?
The IUPAC name of N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-propylbenzamide (CID 57400270) is N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-propylbenzamide.
What is the SMILES notation for N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-propylbenzamide?
The canonical SMILES for N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-propylbenzamide is CCCc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)cc1.
What is the InChIKey of N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-propylbenzamide?
The InChIKey is WAQCLZPMZWQVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2S/c1-4-7-18-9-11-19(12-10-18)23(30)27-24(31)26-21-15-13-20(14-16-21)25-22(29)8-5-6-17-28(2)3/h9-16H,4-8,17H2,1-3H3,(H,25,29)(H2,26,27,30,31).
What are the key properties of N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-propylbenzamide?
N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-propylbenzamide has a molecular weight of 440.61 g/mol, XLogP of 4.44, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-propylbenzamide is sourced from PubChem (CID 57400270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).