2-(4-chloro-2-methylphenoxy)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]acetamide

C20H21Cl2N3O3S — CID 1016468

IUPAC2-(4-chloro-2-methylphenoxy)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIInChI=1S/C20H21Cl2N3O3S/c1-13-10-14(21)2-5-18(13)28-12-19(26)24-20(29)23-15-3-4-17(16(22)11-15)25-6-8-27-9-7-25/h2-5,10-11H,6-9,12H2,1H3,(H2,23,24,26,29)
InChIKeyACEKHUPCYYSEHJ-UHFFFAOYSA-N
MW454.38 g/mol
LogP4.03
Rot. Bonds5

About 2-(4-chloro-2-methylphenoxy)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]acetamide

2-(4-chloro-2-methylphenoxy)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]acetamide (PubChem CID 1016468) has the molecular formula C20H21Cl2N3O3S and a molecular weight of 454.38 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]acetamide
PubChem CID1016468
Molecular FormulaC20H21Cl2N3O3S
Molecular Weight454.38 g/mol
Exact Mass453.07
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIInChI=1S/C20H21Cl2N3O3S/c1-13-10-14(21)2-5-18(13)28-12-19(26)24-20(29)23-15-3-4-17(16(22)11-15)25-6-8-27-9-7-25/h2-5,10-11H,6-9,12H2,1H3,(H2,23,24,26,29)
InChIKeyACEKHUPCYYSEHJ-UHFFFAOYSA-N
XLogP4.03
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(4-chloro-2-methylphenoxy)-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide
CID 3467178
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]butanamide
CID 823754
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 17110226
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 4021519
2-(2-chlorophenoxy)-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 1324558
2,4-dichloro-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1343028
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 17111731
2-(4-chloro-2-methylphenoxy)-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide
CID 1397453
2-(4-chloro-2-methylphenoxy)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
CID 4805862
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 2206227
N-(3-chloro-4-morpholin-4-ylphenyl)-2-(4-methylphenoxy)acetamide
CID 1114490
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 22777290

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]acetamide (CID 1016468) is 2-(4-chloro-2-methylphenoxy)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]acetamide is Cc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]acetamide?
The InChIKey is ACEKHUPCYYSEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3S/c1-13-10-14(21)2-5-18(13)28-12-19(26)24-20(29)23-15-3-4-17(16(22)11-15)25-6-8-27-9-7-25/h2-5,10-11H,6-9,12H2,1H3,(H2,23,24,26,29).
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]acetamide?
2-(4-chloro-2-methylphenoxy)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]acetamide has a molecular weight of 454.38 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]acetamide is sourced from PubChem (CID 1016468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).