N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide

C21H24ClN3O3S — CID 3956837

IUPACN-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2cc(Cl)ccc2N2CCOCC2)cc1
InChIInChI=1S/C21H24ClN3O3S/c1-14(2)28-17-6-3-15(4-7-17)20(26)24-21(29)23-18-13-16(22)5-8-19(18)25-9-11-27-12-10-25/h3-8,13-14H,9-12H2,1-2H3,(H2,23,24,26,29)
InChIKeyHQFNDZBYWSNANM-UHFFFAOYSA-N
MW433.96 g/mol
LogP4.09
Rot. Bonds5

About N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide

N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 3956837) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID3956837
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC NameN-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2cc(Cl)ccc2N2CCOCC2)cc1
InChIInChI=1S/C21H24ClN3O3S/c1-14(2)28-17-6-3-15(4-7-17)20(26)24-21(29)23-18-13-16(22)5-8-19(18)25-9-11-27-12-10-25/h3-8,13-14H,9-12H2,1-2H3,(H2,23,24,26,29)
InChIKeyHQFNDZBYWSNANM-UHFFFAOYSA-N
XLogP4.09
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 54.09
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-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-iodobenzamide
CID 3297915
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-methylpropanamide
CID 3961026
N-[(2,4-dichlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 1339065
4-butan-2-yloxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 3287448
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-propan-2-yloxybenzamide
CID 17066104
methyl 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
CID 17336341
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 1257332
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]butanamide
CID 4287113
N-(5-chloro-2-morpholin-4-ylphenyl)-3,5-dimethoxybenzamide
CID 4034494
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17116179
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 3619816
methyl 4-morpholin-4-yl-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
CID 17336444

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide (CID 3956837) is N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NC(=S)Nc2cc(Cl)ccc2N2CCOCC2)cc1.
What is the InChIKey of N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is HQFNDZBYWSNANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3S/c1-14(2)28-17-6-3-15(4-7-17)20(26)24-21(29)23-18-13-16(22)5-8-19(18)25-9-11-27-12-10-25/h3-8,13-14H,9-12H2,1-2H3,(H2,23,24,26,29).
What are the key properties of N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide?
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 433.96 g/mol, XLogP of 4.09, 5 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]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 3956837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).