N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide

C21H22ClN3O4S — CID 54860191

IUPACN-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)NC(=S)Nc2cc(C(=O)N3CCOCC3)ccc2Cl)cc1
InChIInChI=1S/C21H22ClN3O4S/c1-14-2-5-16(6-3-14)29-13-19(26)24-21(30)23-18-12-15(4-7-17(18)22)20(27)25-8-10-28-11-9-25/h2-7,12H,8-11,13H2,1H3,(H2,23,24,26,30)
InChIKeyORRMBVPRROEYOR-UHFFFAOYSA-N
MW447.94 g/mol
LogP3.01
Rot. Bonds5

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

N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide (PubChem CID 54860191) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
PubChem CID54860191
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC NameN-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)NC(=S)Nc2cc(C(=O)N3CCOCC3)ccc2Cl)cc1
InChIInChI=1S/C21H22ClN3O4S/c1-14-2-5-16(6-3-14)29-13-19(26)24-21(30)23-18-12-15(4-7-17(18)22)20(27)25-8-10-28-11-9-25/h2-7,12H,8-11,13H2,1H3,(H2,23,24,26,30)
InChIKeyORRMBVPRROEYOR-UHFFFAOYSA-N
XLogP3.01
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 53.01
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

2-(2-chloro-4,6-dimethylphenoxy)-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]acetamide
CID 54860166
N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 54860206
2-(4-methylphenoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide
CID 4634338
N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 54860110
N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 54860175
4-chloro-3-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate
CID 7312837
N-[4-chloro-3-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]phenyl]butanamide
CID 4512216
2-(4-methylphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]acetamide
CID 3511248
3-chloro-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 54860189
N-(5-chloro-2-methylphenyl)-2-[4-(morpholine-4-carbothioyl)phenoxy]acetamide
CID 126259552
3,5-dichloro-2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 3288762
2-(3,5-dimethylphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]acetamide
CID 3515885

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide?
The IUPAC name of N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide (CID 54860191) is N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide.
What is the SMILES notation for N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide?
The canonical SMILES for N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)NC(=S)Nc2cc(C(=O)N3CCOCC3)ccc2Cl)cc1.
What is the InChIKey of N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide?
The InChIKey is ORRMBVPRROEYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-14-2-5-16(6-3-14)29-13-19(26)24-21(30)23-18-12-15(4-7-17(18)22)20(27)25-8-10-28-11-9-25/h2-7,12H,8-11,13H2,1H3,(H2,23,24,26,30).
What are the key properties of N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide?
N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide has a molecular weight of 447.94 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide is sourced from PubChem (CID 54860191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).