2-(2-methylphenoxy)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]acetamide

C21H26N4O4S2 — CID 17110172

IUPAC2-(2-methylphenoxy)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]acetamide
SMILESCc1ccccc1OCC(=O)NC(=S)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C21H26N4O4S2/c1-16-5-3-4-6-19(16)29-15-20(26)23-21(30)22-17-7-9-18(10-8-17)24-11-13-25(14-12-24)31(2,27)28/h3-10H,11-15H2,1-2H3,(H2,22,23,26,30)
InChIKeyUYCUJFQXDRPISK-UHFFFAOYSA-N
MW462.60 g/mol
LogP1.97
Rot. Bonds6

About 2-(2-methylphenoxy)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]acetamide

2-(2-methylphenoxy)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]acetamide (PubChem CID 17110172) has the molecular formula C21H26N4O4S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 2-(2-methylphenoxy)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2-methylphenoxy)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]acetamide
PubChem CID17110172
Molecular FormulaC21H26N4O4S2
Molecular Weight462.60 g/mol
Exact Mass462.14
IUPAC Name2-(2-methylphenoxy)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]acetamide
SMILESCc1ccccc1OCC(=O)NC(=S)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C21H26N4O4S2/c1-16-5-3-4-6-19(16)29-15-20(26)23-21(30)22-17-7-9-18(10-8-17)24-11-13-25(14-12-24)31(2,27)28/h3-10H,11-15H2,1-2H3,(H2,22,23,26,30)
InChIKeyUYCUJFQXDRPISK-UHFFFAOYSA-N
XLogP1.97
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
CID 1397280
2-chloro-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3656658
ethyl 4-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 4635289
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 17110226
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-(2-methylphenoxy)acetamide
CID 3287897
2-(3,5-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 652754
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-(2,4-dichlorophenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 5024260
2-(4-methylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 23740687
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
CID 17115946
N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 22775369

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(2-methylphenoxy)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]acetamide (CID 17110172) is 2-(2-methylphenoxy)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(2-methylphenoxy)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(2-methylphenoxy)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]acetamide is Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of 2-(2-methylphenoxy)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]acetamide?
The InChIKey is UYCUJFQXDRPISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S2/c1-16-5-3-4-6-19(16)29-15-20(26)23-21(30)22-17-7-9-18(10-8-17)24-11-13-25(14-12-24)31(2,27)28/h3-10H,11-15H2,1-2H3,(H2,22,23,26,30).
What are the key properties of 2-(2-methylphenoxy)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]acetamide?
2-(2-methylphenoxy)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]acetamide has a molecular weight of 462.60 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 17110172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).