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

C20H22ClN3O3S — CID 2287410

IUPACN-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-(2-methylphenoxy)acetamide
SMILESCc1ccccc1OCC(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIInChI=1S/C20H22ClN3O3S/c1-14-4-2-3-5-18(14)27-13-19(25)23-20(28)22-15-6-7-17(16(21)12-15)24-8-10-26-11-9-24/h2-7,12H,8-11,13H2,1H3,(H2,22,23,25,28)
InChIKeyFVUUBVMQVQJTNM-UHFFFAOYSA-N
MW419.93 g/mol
LogP3.38
Rot. Bonds5

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

N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-(2-methylphenoxy)acetamide (PubChem CID 2287410) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-(2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-(2-methylphenoxy)acetamide
PubChem CID2287410
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC NameN-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-(2-methylphenoxy)acetamide
SMILESCc1ccccc1OCC(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIInChI=1S/C20H22ClN3O3S/c1-14-4-2-3-5-18(14)27-13-19(25)23-20(28)22-15-6-7-17(16(21)12-15)24-8-10-26-11-9-24/h2-7,12H,8-11,13H2,1H3,(H2,22,23,25,28)
InChIKeyFVUUBVMQVQJTNM-UHFFFAOYSA-N
XLogP3.38
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-(2-methylphenoxy)acetamide?
The IUPAC name of N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-(2-methylphenoxy)acetamide (CID 2287410) is N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-(2-methylphenoxy)acetamide.
What is the SMILES notation for N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-(2-methylphenoxy)acetamide?
The canonical SMILES for N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-(2-methylphenoxy)acetamide is Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-(2-methylphenoxy)acetamide?
The InChIKey is FVUUBVMQVQJTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-14-4-2-3-5-18(14)27-13-19(25)23-20(28)22-15-6-7-17(16(21)12-15)24-8-10-26-11-9-24/h2-7,12H,8-11,13H2,1H3,(H2,22,23,25,28).
What are the key properties of N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-(2-methylphenoxy)acetamide?
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-(2-methylphenoxy)acetamide has a molecular weight of 419.93 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 2287410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).