N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

C25H23N3O3S — CID 54859968

IUPACN-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(N3Cc4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C25H23N3O3S/c1-16(2)31-21-13-7-17(8-14-21)23(29)27-25(32)26-19-9-11-20(12-10-19)28-15-18-5-3-4-6-22(18)24(28)30/h3-14,16H,15H2,1-2H3,(H2,26,27,29,32)
InChIKeyJMIUQCTZZLCEEX-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.76
Rot. Bonds5

About N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 54859968) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID54859968
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC NameN-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(N3Cc4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C25H23N3O3S/c1-16(2)31-21-13-7-17(8-14-21)23(29)27-25(32)26-19-9-11-20(12-10-19)28-15-18-5-3-4-6-22(18)24(28)30/h3-14,16H,15H2,1-2H3,(H2,26,27,29,32)
InChIKeyJMIUQCTZZLCEEX-UHFFFAOYSA-N
XLogP4.76
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.76
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

4-ethyl-N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]benzamide
CID 54860005
N-[(4-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823882
4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 4952176
2-[4-(3-oxo-1H-isoindol-2-yl)phenoxy]propanoic acid
CID 71339265
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 3525131
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17130341
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17110031
3,4-dichloro-N-[4-(3-oxo-1H-isoindol-2-yl)phenyl]benzamide
CID 54858216
4-morpholin-4-yl-3-nitro-N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]benzamide
CID 54860006
cyclohexyl 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoate
CID 17128785
N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 1048185

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (CID 54859968) is N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(N3Cc4ccccc4C3=O)cc2)cc1.
What is the InChIKey of N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is JMIUQCTZZLCEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-16(2)31-21-13-7-17(8-14-21)23(29)27-25(32)26-19-9-11-20(12-10-19)28-15-18-5-3-4-6-22(18)24(28)30/h3-14,16H,15H2,1-2H3,(H2,26,27,29,32).
What are the key properties of N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 445.54 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 54859968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).