N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide

C20H22ClN3O3S — CID 22777290

IUPACN-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cccc1C(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIInChI=1S/C20H22ClN3O3S/c1-13-4-3-5-15(18(13)26-2)19(25)23-20(28)22-14-6-7-17(16(21)12-14)24-8-10-27-11-9-24/h3-7,12H,8-11H2,1-2H3,(H2,22,23,25,28)
InChIKeyHXOOIDAERCEENO-UHFFFAOYSA-N
MW419.93 g/mol
LogP3.62
Rot. Bonds4

About N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide

N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide (PubChem CID 22777290) 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-methoxy-3-methylbenzamide.

Molecular Properties

Compound NameN-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
PubChem CID22777290
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC NameN-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cccc1C(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIInChI=1S/C20H22ClN3O3S/c1-13-4-3-5-15(18(13)26-2)19(25)23-20(28)22-14-6-7-17(16(21)12-14)24-8-10-27-11-9-24/h3-7,12H,8-11H2,1-2H3,(H2,22,23,25,28)
InChIKeyHXOOIDAERCEENO-UHFFFAOYSA-N
XLogP3.62
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.62
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

N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 1257332
2,4-dichloro-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1343028
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 2206227
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-methoxy-3-methylbenzamide
CID 6461050
5-chloro-N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3282884
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1333473
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]butanamide
CID 823754
methyl 5-[(2-methoxybenzoyl)carbamothioylamino]-2-morpholin-4-ylbenzoate
CID 42536141
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1009742
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylbenzamide
CID 1395474
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3879741
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 17109997

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide?
The IUPAC name of N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide (CID 22777290) is N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide.
What is the SMILES notation for N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide?
The canonical SMILES for N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide is COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide?
The InChIKey is HXOOIDAERCEENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-13-4-3-5-15(18(13)26-2)19(25)23-20(28)22-14-6-7-17(16(21)12-14)24-8-10-27-11-9-24/h3-7,12H,8-11H2,1-2H3,(H2,22,23,25,28).
What are the key properties of N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide?
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide has a molecular weight of 419.93 g/mol, XLogP of 3.62, 4 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-methoxy-3-methylbenzamide is sourced from PubChem (CID 22777290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).