2-(2-chloro-4,6-dimethylphenoxy)-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]acetamide

C22H23Cl2N3O4S — CID 54860166

IUPAC2-(2-chloro-4,6-dimethylphenoxy)-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]acetamide
SMILESCc1cc(C)c(OCC(=O)NC(=S)Nc2cc(C(=O)N3CCOCC3)ccc2Cl)c(Cl)c1
InChIInChI=1S/C22H23Cl2N3O4S/c1-13-9-14(2)20(17(24)10-13)31-12-19(28)26-22(32)25-18-11-15(3-4-16(18)23)21(29)27-5-7-30-8-6-27/h3-4,9-11H,5-8,12H2,1-2H3,(H2,25,26,28,32)
InChIKeyMPIJXPWPJSDPHU-UHFFFAOYSA-N
MW496.42 g/mol
LogP3.97
Rot. Bonds5

About 2-(2-chloro-4,6-dimethylphenoxy)-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]acetamide

2-(2-chloro-4,6-dimethylphenoxy)-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]acetamide (PubChem CID 54860166) has the molecular formula C22H23Cl2N3O4S and a molecular weight of 496.42 g/mol. Its IUPAC name is 2-(2-chloro-4,6-dimethylphenoxy)-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-4,6-dimethylphenoxy)-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]acetamide
PubChem CID54860166
Molecular FormulaC22H23Cl2N3O4S
Molecular Weight496.42 g/mol
Exact Mass495.08
IUPAC Name2-(2-chloro-4,6-dimethylphenoxy)-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]acetamide
SMILESCc1cc(C)c(OCC(=O)NC(=S)Nc2cc(C(=O)N3CCOCC3)ccc2Cl)c(Cl)c1
InChIInChI=1S/C22H23Cl2N3O4S/c1-13-9-14(2)20(17(24)10-13)31-12-19(28)26-22(32)25-18-11-15(3-4-16(18)23)21(29)27-5-7-30-8-6-27/h3-4,9-11H,5-8,12H2,1-2H3,(H2,25,26,28,32)
InChIKeyMPIJXPWPJSDPHU-UHFFFAOYSA-N
XLogP3.97
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 54860191
N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 54860206
N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 54860175
N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 54860110
3-chloro-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 54860189
N-[2-chloro-5-(piperidine-1-carbonyl)phenyl]morpholine-4-carboxamide
CID 72863358
N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]methanesulfonamide
CID 49014229
4-chloro-3-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate
CID 7312837
2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]acetamide
CID 7442107
2-[2-chloro-6-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-N-(2-fluorophenyl)acetamide
CID 2211577
N-(2,5-dichlorophenyl)-4-(morpholine-4-carbonyl)benzamide
CID 109045546
N-(5-chloro-2-methylphenyl)-2-[4-(morpholine-4-carbothioyl)phenoxy]acetamide
CID 126259552

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4,6-dimethylphenoxy)-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(2-chloro-4,6-dimethylphenoxy)-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]acetamide (CID 54860166) is 2-(2-chloro-4,6-dimethylphenoxy)-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(2-chloro-4,6-dimethylphenoxy)-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(2-chloro-4,6-dimethylphenoxy)-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]acetamide is Cc1cc(C)c(OCC(=O)NC(=S)Nc2cc(C(=O)N3CCOCC3)ccc2Cl)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4,6-dimethylphenoxy)-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]acetamide?
The InChIKey is MPIJXPWPJSDPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O4S/c1-13-9-14(2)20(17(24)10-13)31-12-19(28)26-22(32)25-18-11-15(3-4-16(18)23)21(29)27-5-7-30-8-6-27/h3-4,9-11H,5-8,12H2,1-2H3,(H2,25,26,28,32).
What are the key properties of 2-(2-chloro-4,6-dimethylphenoxy)-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]acetamide?
2-(2-chloro-4,6-dimethylphenoxy)-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]acetamide has a molecular weight of 496.42 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4,6-dimethylphenoxy)-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 54860166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).