N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

C25H20ClN3O4S — CID 3525131

IUPACN-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)cc1
InChIInChI=1S/C25H20ClN3O4S/c1-14(2)33-17-10-7-15(8-11-17)22(30)28-25(34)27-21-12-9-16(13-20(21)26)29-23(31)18-5-3-4-6-19(18)24(29)32/h3-14H,1-2H3,(H2,27,28,30,34)
InChIKeyHRTHBFLZICJMRU-UHFFFAOYSA-N
MW493.97 g/mol
LogP5.05
Rot. Bonds5

About N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 3525131) has the molecular formula C25H20ClN3O4S and a molecular weight of 493.97 g/mol. Its IUPAC name is N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID3525131
Molecular FormulaC25H20ClN3O4S
Molecular Weight493.97 g/mol
Exact Mass493.09
IUPAC NameN-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)cc1
InChIInChI=1S/C25H20ClN3O4S/c1-14(2)33-17-10-7-15(8-11-17)22(30)28-25(34)27-21-12-9-16(13-20(21)26)29-23(31)18-5-3-4-6-19(18)24(29)32/h3-14H,1-2H3,(H2,27,28,30,34)
InChIKeyHRTHBFLZICJMRU-UHFFFAOYSA-N
XLogP5.05
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.97
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-dichlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 1339065
3-butoxy-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]benzamide
CID 3524960
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 3519827
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 4626816
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3519498
4-tert-butyl-N-[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]benzamide
CID 4628171
2-(4-bromophenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide
CID 4627474
2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide
CID 4627699
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 4627710
N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 54859968
3-(1,3-dioxoisoindol-2-yl)-N-(4-propan-2-yloxyphenyl)benzamide
CID 19177383
2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 1327370

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (CID 3525131) is N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)cc1.
What is the InChIKey of N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is HRTHBFLZICJMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4S/c1-14(2)33-17-10-7-15(8-11-17)22(30)28-25(34)27-21-12-9-16(13-20(21)26)29-23(31)18-5-3-4-6-19(18)24(29)32/h3-14H,1-2H3,(H2,27,28,30,34).
What are the key properties of N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 493.97 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 3525131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).