O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3,4-dichlorobenzoyl)-N-(4-methylphenyl)carbamothioate

C25H18Cl2N2O4S — CID 42631723

IUPACO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3,4-dichlorobenzoyl)-N-(4-methylphenyl)carbamothioate
SMILESCc1ccc(N(C(=O)c2ccc(Cl)c(Cl)c2)C(=S)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H18Cl2N2O4S/c1-15-6-9-17(10-7-15)29(22(30)16-8-11-20(26)21(27)14-16)25(34)33-13-12-28-23(31)18-4-2-3-5-19(18)24(28)32/h2-11,14H,12-13H2,1H3
InChIKeyIKAAPQCVLIYHAN-UHFFFAOYSA-N
MW513.40 g/mol
LogP5.55
Rot. Bonds5

About O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3,4-dichlorobenzoyl)-N-(4-methylphenyl)carbamothioate

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3,4-dichlorobenzoyl)-N-(4-methylphenyl)carbamothioate (PubChem CID 42631723) has the molecular formula C25H18Cl2N2O4S and a molecular weight of 513.40 g/mol. Its IUPAC name is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3,4-dichlorobenzoyl)-N-(4-methylphenyl)carbamothioate.

Molecular Properties

Compound NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3,4-dichlorobenzoyl)-N-(4-methylphenyl)carbamothioate
PubChem CID42631723
Molecular FormulaC25H18Cl2N2O4S
Molecular Weight513.40 g/mol
Exact Mass512.04
IUPAC NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3,4-dichlorobenzoyl)-N-(4-methylphenyl)carbamothioate
SMILESCc1ccc(N(C(=O)c2ccc(Cl)c(Cl)c2)C(=S)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H18Cl2N2O4S/c1-15-6-9-17(10-7-15)29(22(30)16-8-11-20(26)21(27)14-16)25(34)33-13-12-28-23(31)18-4-2-3-5-19(18)24(28)32/h2-11,14H,12-13H2,1H3
InChIKeyIKAAPQCVLIYHAN-UHFFFAOYSA-N
XLogP5.55
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.40
LogP ≤ 55.55
H-Bond Donors ≤ 50
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

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(3,5-dichlorobenzoyl)carbamothioate
CID 42631516
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-chlorophenyl)carbamothioate
CID 503684
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrobenzoyl)-N-(4-chlorophenyl)carbamothioate
CID 42631618
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(4-nitrobenzoyl)carbamothioate
CID 42632407
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(2,4-difluorobenzoyl)carbamothioate
CID 42631409
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(naphthalene-1-carbonyl)carbamothioate
CID 42631086
2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate
CID 2544102
2-[2-(4-chloro-3-methylphenoxy)ethyl]isoindole-1,3-dione
CID 7542719
2-(1,3-dioxoisoindol-2-yl)ethyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8654630
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate
CID 2604663
2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate
CID 2504001
[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate
CID 1213989

Frequently Asked Questions

What is the IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3,4-dichlorobenzoyl)-N-(4-methylphenyl)carbamothioate?
The IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3,4-dichlorobenzoyl)-N-(4-methylphenyl)carbamothioate (CID 42631723) is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3,4-dichlorobenzoyl)-N-(4-methylphenyl)carbamothioate.
What is the SMILES notation for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3,4-dichlorobenzoyl)-N-(4-methylphenyl)carbamothioate?
The canonical SMILES for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3,4-dichlorobenzoyl)-N-(4-methylphenyl)carbamothioate is Cc1ccc(N(C(=O)c2ccc(Cl)c(Cl)c2)C(=S)OCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3,4-dichlorobenzoyl)-N-(4-methylphenyl)carbamothioate?
The InChIKey is IKAAPQCVLIYHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O4S/c1-15-6-9-17(10-7-15)29(22(30)16-8-11-20(26)21(27)14-16)25(34)33-13-12-28-23(31)18-4-2-3-5-19(18)24(28)32/h2-11,14H,12-13H2,1H3.
What are the key properties of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3,4-dichlorobenzoyl)-N-(4-methylphenyl)carbamothioate?
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3,4-dichlorobenzoyl)-N-(4-methylphenyl)carbamothioate has a molecular weight of 513.40 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3,4-dichlorobenzoyl)-N-(4-methylphenyl)carbamothioate is sourced from PubChem (CID 42631723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).