N-[[4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-methylpropanamide

C20H24N2O3S2 — CID 159658715

IUPACN-[[4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-methylpropanamide
SMILESCc1ccc(CS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)C)cc2)cc1C
InChIInChI=1S/C20H24N2O3S2/c1-13(2)19(23)22-20(26)21-17-7-9-18(10-8-17)27(24,25)12-16-6-5-14(3)15(4)11-16/h5-11,13H,12H2,1-4H3,(H2,21,22,23,26)
InChIKeyMSMYDWQNUYDDGM-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.75
Rot. Bonds5

About N-[[4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-methylpropanamide

N-[[4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-methylpropanamide (PubChem CID 159658715) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is N-[[4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-methylpropanamide
PubChem CID159658715
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC NameN-[[4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-methylpropanamide
SMILESCc1ccc(CS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)C)cc2)cc1C
InChIInChI=1S/C20H24N2O3S2/c1-13(2)19(23)22-20(26)21-17-7-9-18(10-8-17)27(24,25)12-16-6-5-14(3)15(4)11-16/h5-11,13H,12H2,1-4H3,(H2,21,22,23,26)
InChIKeyMSMYDWQNUYDDGM-UHFFFAOYSA-N
XLogP3.75
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 4936881
2-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]propanamide
CID 17099678
1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9157491
2-(3,4-dimethylphenyl)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]acetamide
CID 8759555
2-(3,4-dimethylphenyl)-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 2672838
N-[(4-ethylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815863
N-[[4-[(2,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 157439791
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782501
2-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide
CID 5181953
N-[(4-benzylsulfonylphenyl)carbamothioyl]furan-2-carboxamide
CID 148887016
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8527103
N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-methylpropanamide
CID 4778784

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-methylpropanamide?
The IUPAC name of N-[[4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-methylpropanamide (CID 159658715) is N-[[4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-methylpropanamide is Cc1ccc(CS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)C)cc2)cc1C.
What is the InChIKey of N-[[4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-methylpropanamide?
The InChIKey is MSMYDWQNUYDDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-13(2)19(23)22-20(26)21-17-7-9-18(10-8-17)27(24,25)12-16-6-5-14(3)15(4)11-16/h5-11,13H,12H2,1-4H3,(H2,21,22,23,26).
What are the key properties of N-[[4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-methylpropanamide?
N-[[4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-methylpropanamide has a molecular weight of 404.56 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-methylpropanamide is sourced from PubChem (CID 159658715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).