N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide

C20H22ClN3O3S — CID 1257332

IUPACN-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cccc1C(=O)NC(=S)Nc1cc(Cl)ccc1N1CCOCC1
InChIInChI=1S/C20H22ClN3O3S/c1-13-4-3-5-15(18(13)26-2)19(25)23-20(28)22-16-12-14(21)6-7-17(16)24-8-10-27-11-9-24/h3-7,12H,8-11H2,1-2H3,(H2,22,23,25,28)
InChIKeyLMISNXYRYHBGNF-UHFFFAOYSA-N
MW419.93 g/mol
LogP3.62
Rot. Bonds4

About N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide

N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide (PubChem CID 1257332) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound NameN-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
PubChem CID1257332
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC NameN-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cccc1C(=O)NC(=S)Nc1cc(Cl)ccc1N1CCOCC1
InChIInChI=1S/C20H22ClN3O3S/c1-13-4-3-5-15(18(13)26-2)19(25)23-20(28)22-16-12-14(21)6-7-17(16)24-8-10-27-11-9-24/h3-7,12H,8-11H2,1-2H3,(H2,22,23,25,28)
InChIKeyLMISNXYRYHBGNF-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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 22777290
N-(5-chloro-2-morpholin-4-ylphenyl)-2-hydroxy-3-methylbenzamide
CID 112809703
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-methylpropanamide
CID 3961026
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]butanamide
CID 4287113
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-iodobenzamide
CID 3297915
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 3956837
4-bromo-N-(5-chloro-2-morpholin-4-ylphenyl)-3-methoxynaphthalene-2-carboxamide
CID 17117728
N-(5-chloro-2-morpholin-4-ylphenyl)-3,5-dimethoxybenzamide
CID 4034494
3-chloro-N-(5-chloro-2-morpholin-4-ylphenyl)benzamide
CID 5096755
2,4-dichloro-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1343028
2-bromo-N-(5-chloro-2-morpholin-4-ylphenyl)benzamide
CID 4020087
N-(5-chloro-2-methoxyphenyl)-2-morpholin-4-ylbenzamide
CID 48980598

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide?
The IUPAC name of N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide (CID 1257332) is N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide.
What is the SMILES notation for N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide?
The canonical SMILES for N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide is COc1c(C)cccc1C(=O)NC(=S)Nc1cc(Cl)ccc1N1CCOCC1.
What is the InChIKey of N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide?
The InChIKey is LMISNXYRYHBGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-13-4-3-5-15(18(13)26-2)19(25)23-20(28)22-16-12-14(21)6-7-17(16)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-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide?
N-[(5-chloro-2-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-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 1257332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).