N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide

C22H24N4O2S — CID 22775369

IUPACN-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
SMILESCc1ccccc1OCC(=O)NC(=S)Nc1ccc(Cc2c(C)n[nH]c2C)cc1
InChIInChI=1S/C22H24N4O2S/c1-14-6-4-5-7-20(14)28-13-21(27)24-22(29)23-18-10-8-17(9-11-18)12-19-15(2)25-26-16(19)3/h4-11H,12-13H2,1-3H3,(H,25,26)(H2,23,24,27,29)
InChIKeyJTZZADKCYGJRAN-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.82
Rot. Bonds6

About N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide

N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide (PubChem CID 22775369) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
PubChem CID22775369
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC NameN-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
SMILESCc1ccccc1OCC(=O)NC(=S)Nc1ccc(Cc2c(C)n[nH]c2C)cc1
InChIInChI=1S/C22H24N4O2S/c1-14-6-4-5-7-20(14)28-13-21(27)24-22(29)23-18-10-8-17(9-11-18)12-19-15(2)25-26-16(19)3/h4-11H,12-13H2,1-3H3,(H,25,26)(H2,23,24,27,29)
InChIKeyJTZZADKCYGJRAN-UHFFFAOYSA-N
XLogP3.82
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 17099398
ethyl 4-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 4635289
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 4636128
2-chloro-5-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 4507057
2-(2-methylphenoxy)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]acetamide
CID 17110172
2-(2,5-dimethylphenoxy)-N-[(4-fluorophenyl)carbamothioyl]acetamide
CID 916660
2-(2-methylphenoxy)-N-[(2-methyltetrazol-5-yl)carbamothioyl]acetamide
CID 9185026
N-[(2-fluorophenyl)carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 833807
5-(3-chloro-4-methylphenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 17112327
N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 22777796
2-(2-methoxyphenoxy)-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4506420
N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 4635813

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide?
The IUPAC name of N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide (CID 22775369) is N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide.
What is the SMILES notation for N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide?
The canonical SMILES for N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide is Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(Cc2c(C)n[nH]c2C)cc1.
What is the InChIKey of N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide?
The InChIKey is JTZZADKCYGJRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-14-6-4-5-7-20(14)28-13-21(27)24-22(29)23-18-10-8-17(9-11-18)12-19-15(2)25-26-16(19)3/h4-11H,12-13H2,1-3H3,(H,25,26)(H2,23,24,27,29).
What are the key properties of N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide?
N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide has a molecular weight of 408.53 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 22775369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).