N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide

C24H31N3O2S — CID 54782777

IUPACN-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
SMILESCNC(=O)CCc1ccc(NC(=S)NC(=O)C(C)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C24H31N3O2S/c1-16(2)15-19-5-10-20(11-6-19)17(3)23(29)27-24(30)26-21-12-7-18(8-13-21)9-14-22(28)25-4/h5-8,10-13,16-17H,9,14-15H2,1-4H3,(H,25,28)(H2,26,27,29,30)
InChIKeyAGSQWDXHSPXAKU-UHFFFAOYSA-N
MW425.60 g/mol
LogP4.18
Rot. Bonds8

About N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide

N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide (PubChem CID 54782777) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
PubChem CID54782777
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC NameN-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
SMILESCNC(=O)CCc1ccc(NC(=S)NC(=O)C(C)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C24H31N3O2S/c1-16(2)15-19-5-10-20(11-6-19)17(3)23(29)27-24(30)26-21-12-7-18(8-13-21)9-14-22(28)25-4/h5-8,10-13,16-17H,9,14-15H2,1-4H3,(H,25,28)(H2,26,27,29,30)
InChIKeyAGSQWDXHSPXAKU-UHFFFAOYSA-N
XLogP4.18
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.18
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

2-[4-(2-methylpropyl)phenyl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide
CID 54782396
N,2-bis[4-(2-methylpropyl)phenyl]propanamide
CID 3436173
(2R)-2-[4-(2-methylpropyl)phenyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7313989
2-[4-(2-methylpropyl)phenyl]-N-[4-[4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]phenyl]phenyl]propanamide
CID 54781151
2-[4-(2-methylpropyl)phenyl]-N-[(3-nitrophenyl)carbamothioyl]propanamide
CID 54782574
N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782597
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782501
N-[(3-butan-2-yloxyphenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782472
N-[(2-ethyl-6-methylphenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782467
2-[4-(2-methylpropyl)phenyl]-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide
CID 54782377
N-(3-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide
CID 54782752
N-[(4-methoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782759

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The IUPAC name of N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide (CID 54782777) is N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide.
What is the SMILES notation for N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The canonical SMILES for N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide is CNC(=O)CCc1ccc(NC(=S)NC(=O)C(C)c2ccc(CC(C)C)cc2)cc1.
What is the InChIKey of N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The InChIKey is AGSQWDXHSPXAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-16(2)15-19-5-10-20(11-6-19)17(3)23(29)27-24(30)26-21-12-7-18(8-13-21)9-14-22(28)25-4/h5-8,10-13,16-17H,9,14-15H2,1-4H3,(H,25,28)(H2,26,27,29,30).
What are the key properties of N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide has a molecular weight of 425.60 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide is sourced from PubChem (CID 54782777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).