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

C23H29N3O2S — CID 54782396

IUPAC2-[4-(2-methylpropyl)phenyl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)C(C)c2ccc(CC(C)C)cc2)c1
InChIInChI=1S/C23H29N3O2S/c1-5-21(27)24-19-7-6-8-20(14-19)25-23(29)26-22(28)16(4)18-11-9-17(10-12-18)13-15(2)3/h6-12,14-16H,5,13H2,1-4H3,(H,24,27)(H2,25,26,28,29)
InChIKeyDJHGCTQVHRYACK-UHFFFAOYSA-N
MW411.57 g/mol
LogP4.85
Rot. Bonds7

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

2-[4-(2-methylpropyl)phenyl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide (PubChem CID 54782396) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 2-[4-(2-methylpropyl)phenyl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound Name2-[4-(2-methylpropyl)phenyl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide
PubChem CID54782396
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name2-[4-(2-methylpropyl)phenyl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)C(C)c2ccc(CC(C)C)cc2)c1
InChIInChI=1S/C23H29N3O2S/c1-5-21(27)24-19-7-6-8-20(14-19)25-23(29)26-22(28)16(4)18-11-9-17(10-12-18)13-15(2)3/h6-12,14-16H,5,13H2,1-4H3,(H,24,27)(H2,25,26,28,29)
InChIKeyDJHGCTQVHRYACK-UHFFFAOYSA-N
XLogP4.85
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.85
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]propanamide
CID 54782349
N-[(3-butan-2-yloxyphenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782472
2-[4-(2-methylpropyl)phenyl]-N-[(3-nitrophenyl)carbamothioyl]propanamide
CID 54782574
2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide
CID 17099676
N-(3-methylphenyl)-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide
CID 54782752
N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782363
N-benzyl-N-methyl-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide
CID 54782745
N-[(2-ethyl-6-methylphenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782467
N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782777
(2R)-N-(3-hydroxyphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 675116
N-(3-methylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 5183452
N-[4-methyl-3-(propanoylamino)phenyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782347

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropyl)phenyl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide?
The IUPAC name of 2-[4-(2-methylpropyl)phenyl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide (CID 54782396) is 2-[4-(2-methylpropyl)phenyl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for 2-[4-(2-methylpropyl)phenyl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide?
The canonical SMILES for 2-[4-(2-methylpropyl)phenyl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide is CCC(=O)Nc1cccc(NC(=S)NC(=O)C(C)c2ccc(CC(C)C)cc2)c1.
What is the InChIKey of 2-[4-(2-methylpropyl)phenyl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide?
The InChIKey is DJHGCTQVHRYACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-5-21(27)24-19-7-6-8-20(14-19)25-23(29)26-22(28)16(4)18-11-9-17(10-12-18)13-15(2)3/h6-12,14-16H,5,13H2,1-4H3,(H,24,27)(H2,25,26,28,29).
What are the key properties of 2-[4-(2-methylpropyl)phenyl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide?
2-[4-(2-methylpropyl)phenyl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide has a molecular weight of 411.57 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropyl)phenyl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 54782396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).