N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide

C21H24Cl2N2OS — CID 54782762

IUPACN-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
SMILESCC(C)Cc1ccc(C(C)C(=O)NC(=S)NCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H24Cl2N2OS/c1-13(2)10-15-4-6-16(7-5-15)14(3)20(26)25-21(27)24-12-17-8-9-18(22)11-19(17)23/h4-9,11,13-14H,10,12H2,1-3H3,(H2,24,25,26,27)
InChIKeyBQWPIYVADXIOAC-UHFFFAOYSA-N
MW423.41 g/mol
LogP5.49
Rot. Bonds6

About N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide

N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide (PubChem CID 54782762) has the molecular formula C21H24Cl2N2OS and a molecular weight of 423.41 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
PubChem CID54782762
Molecular FormulaC21H24Cl2N2OS
Molecular Weight423.41 g/mol
Exact Mass422.10
IUPAC NameN-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
SMILESCC(C)Cc1ccc(C(C)C(=O)NC(=S)NCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H24Cl2N2OS/c1-13(2)10-15-4-6-16(7-5-15)14(3)20(26)25-21(27)24-12-17-8-9-18(22)11-19(17)23/h4-9,11,13-14H,10,12H2,1-3H3,(H2,24,25,26,27)
InChIKeyBQWPIYVADXIOAC-UHFFFAOYSA-N
XLogP5.49
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.41
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54785831
N-[(4-methoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782759
N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2,2-diphenylacetamide
CID 46762705
N-[(4-chlorophenyl)methyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 162646835
N-[(2,4-dichlorophenyl)methylcarbamothioyl]pentanamide
CID 46762734
2-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-3-methylbutanamide
CID 4264169
(2S)-N-(5-chloro-2-hydroxyphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 837870
N-[(2-ethyl-6-methylphenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782467
N-[2-[(2,4-dichlorophenyl)methylcarbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide
CID 2725843
2-[4-(2-methylpropyl)phenyl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide
CID 54782396
3-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-4-methylbenzamide
CID 46762717
2-[4-(2-methylpropyl)phenyl]-N-[(3-nitrophenyl)carbamothioyl]propanamide
CID 54782574

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide (CID 54782762) is N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide is CC(C)Cc1ccc(C(C)C(=O)NC(=S)NCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The InChIKey is BQWPIYVADXIOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2OS/c1-13(2)10-15-4-6-16(7-5-15)14(3)20(26)25-21(27)24-12-17-8-9-18(22)11-19(17)23/h4-9,11,13-14H,10,12H2,1-3H3,(H2,24,25,26,27).
What are the key properties of N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide has a molecular weight of 423.41 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide is sourced from PubChem (CID 54782762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).