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

C20H19Cl2N3O3S — CID 54860206

IUPACN-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
SMILESO=C(Cc1ccc(Cl)cc1)NC(=S)Nc1cc(C(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C20H19Cl2N3O3S/c21-15-4-1-13(2-5-15)11-18(26)24-20(29)23-17-12-14(3-6-16(17)22)19(27)25-7-9-28-10-8-25/h1-6,12H,7-11H2,(H2,23,24,26,29)
InChIKeyDIKIXMYKOPRUGB-UHFFFAOYSA-N
MW452.36 g/mol
LogP3.52
Rot. Bonds4

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

N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide (PubChem CID 54860206) has the molecular formula C20H19Cl2N3O3S and a molecular weight of 452.36 g/mol. Its IUPAC name is N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
PubChem CID54860206
Molecular FormulaC20H19Cl2N3O3S
Molecular Weight452.36 g/mol
Exact Mass451.05
IUPAC NameN-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
SMILESO=C(Cc1ccc(Cl)cc1)NC(=S)Nc1cc(C(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C20H19Cl2N3O3S/c21-15-4-1-13(2-5-15)11-18(26)24-20(29)23-17-12-14(3-6-16(17)22)19(27)25-7-9-28-10-8-25/h1-6,12H,7-11H2,(H2,23,24,26,29)
InChIKeyDIKIXMYKOPRUGB-UHFFFAOYSA-N
XLogP3.52
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 54860189
N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 54860191
N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 54860175
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]-3-methoxybenzamide
CID 54860110
N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-phenylacetamide
CID 17194989
2-(4-chlorophenyl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 26162077
N-(2,5-dichlorophenyl)-4-(morpholine-4-carbonyl)benzamide
CID 109045546
N-[2-chloro-5-(piperidine-1-carbonyl)phenyl]morpholine-4-carboxamide
CID 72863358
2-(4-chlorophenyl)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide
CID 979258
2-(4-chlorophenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]acetamide
CID 4936946
2-(4-chlorophenyl)-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 4937041

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide?
The IUPAC name of N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide (CID 54860206) is N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide.
What is the SMILES notation for N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide?
The canonical SMILES for N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide is O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1cc(C(=O)N2CCOCC2)ccc1Cl.
What is the InChIKey of N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide?
The InChIKey is DIKIXMYKOPRUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3S/c21-15-4-1-13(2-5-15)11-18(26)24-20(29)23-17-12-14(3-6-16(17)22)19(27)25-7-9-28-10-8-25/h1-6,12H,7-11H2,(H2,23,24,26,29).
What are the key properties of N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide?
N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide has a molecular weight of 452.36 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide is sourced from PubChem (CID 54860206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).