2-[2-chloro-4-(4-methylpiperazin-4-ium-1-carbothioyl)phenoxy]-N-(2,4-dimethylphenyl)acetamide

C22H27ClN3O2S+ — CID 2205020

IUPAC2-[2-chloro-4-(4-methylpiperazin-4-ium-1-carbothioyl)phenoxy]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(C(=S)N3CC[NH+](C)CC3)cc2Cl)c(C)c1
InChIInChI=1S/C22H26ClN3O2S/c1-15-4-6-19(16(2)12-15)24-21(27)14-28-20-7-5-17(13-18(20)23)22(29)26-10-8-25(3)9-11-26/h4-7,12-13H,8-11,14H2,1-3H3,(H,24,27)/p+1
InChIKeyRXKCYYRIHYUBJW-UHFFFAOYSA-O
MW433.00 g/mol
LogP2.48
Rot. Bonds5

About 2-[2-chloro-4-(4-methylpiperazin-4-ium-1-carbothioyl)phenoxy]-N-(2,4-dimethylphenyl)acetamide

2-[2-chloro-4-(4-methylpiperazin-4-ium-1-carbothioyl)phenoxy]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 2205020) has the molecular formula C22H27ClN3O2S+ and a molecular weight of 433.00 g/mol. Its IUPAC name is 2-[2-chloro-4-(4-methylpiperazin-4-ium-1-carbothioyl)phenoxy]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-4-(4-methylpiperazin-4-ium-1-carbothioyl)phenoxy]-N-(2,4-dimethylphenyl)acetamide
PubChem CID2205020
Molecular FormulaC22H27ClN3O2S+
Molecular Weight433.00 g/mol
Exact Mass432.15
IUPAC Name2-[2-chloro-4-(4-methylpiperazin-4-ium-1-carbothioyl)phenoxy]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(C(=S)N3CC[NH+](C)CC3)cc2Cl)c(C)c1
InChIInChI=1S/C22H26ClN3O2S/c1-15-4-6-19(16(2)12-15)24-21(27)14-28-20-7-5-17(13-18(20)23)22(29)26-10-8-25(3)9-11-26/h4-7,12-13H,8-11,14H2,1-3H3,(H,24,27)/p+1
InChIKeyRXKCYYRIHYUBJW-UHFFFAOYSA-O
XLogP2.48
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.00
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorophenyl)-2-[2-chloro-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 126252562
2-(2-chloro-4-formylphenoxy)-N-(2,4-dimethylphenyl)acetamide
CID 17202192
N-(2,4-dimethylphenyl)-2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide
CID 126274373
2-(2,4-dichlorophenoxy)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 2500686
N-(4-chloro-2-methylphenyl)-2-(2-methoxy-4-methylphenoxy)acetamide
CID 2627654
2-(2,4-dichlorophenoxy)-N-[4-[4-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylphenyl]-2-methylphenyl]acetamide
CID 2827268
4-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N,3-dimethylbenzamide
CID 55706042
2-[2-chloro-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide
CID 126259259
N-(2,4-dimethylphenyl)-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 126393916
2-[2-bromo-4-[(5-chloro-2-methylanilino)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126380816
2-(4-chloro-2-methylphenoxy)-N-(2-chloro-4-methylphenyl)acetamide
CID 7926730
2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(2,5-dimethylphenyl)acetamide
CID 4587367

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(4-methylpiperazin-4-ium-1-carbothioyl)phenoxy]-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[2-chloro-4-(4-methylpiperazin-4-ium-1-carbothioyl)phenoxy]-N-(2,4-dimethylphenyl)acetamide (CID 2205020) is 2-[2-chloro-4-(4-methylpiperazin-4-ium-1-carbothioyl)phenoxy]-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[2-chloro-4-(4-methylpiperazin-4-ium-1-carbothioyl)phenoxy]-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[2-chloro-4-(4-methylpiperazin-4-ium-1-carbothioyl)phenoxy]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(C(=S)N3CC[NH+](C)CC3)cc2Cl)c(C)c1.
What is the InChIKey of 2-[2-chloro-4-(4-methylpiperazin-4-ium-1-carbothioyl)phenoxy]-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is RXKCYYRIHYUBJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26ClN3O2S/c1-15-4-6-19(16(2)12-15)24-21(27)14-28-20-7-5-17(13-18(20)23)22(29)26-10-8-25(3)9-11-26/h4-7,12-13H,8-11,14H2,1-3H3,(H,24,27)/p+1.
What are the key properties of 2-[2-chloro-4-(4-methylpiperazin-4-ium-1-carbothioyl)phenoxy]-N-(2,4-dimethylphenyl)acetamide?
2-[2-chloro-4-(4-methylpiperazin-4-ium-1-carbothioyl)phenoxy]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 433.00 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(4-methylpiperazin-4-ium-1-carbothioyl)phenoxy]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 2205020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).