O-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)carbamothioate

C18H15ClN2O3S — CID 5278721

IUPACO-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)carbamothioate
SMILESCc1ccc2c(c1)C(=O)N(CCOC(=S)Nc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C18H15ClN2O3S/c1-11-2-7-14-15(10-11)17(23)21(16(14)22)8-9-24-18(25)20-13-5-3-12(19)4-6-13/h2-7,10H,8-9H2,1H3,(H,20,25)
InChIKeyLPILHCLKTXUNIK-UHFFFAOYSA-N
MW374.85 g/mol
LogP3.66
Rot. Bonds4

About O-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)carbamothioate

O-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)carbamothioate (PubChem CID 5278721) has the molecular formula C18H15ClN2O3S and a molecular weight of 374.85 g/mol. Its IUPAC name is O-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)carbamothioate.

Molecular Properties

Compound NameO-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)carbamothioate
PubChem CID5278721
Molecular FormulaC18H15ClN2O3S
Molecular Weight374.85 g/mol
Exact Mass374.05
IUPAC NameO-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)carbamothioate
SMILESCc1ccc2c(c1)C(=O)N(CCOC(=S)Nc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C18H15ClN2O3S/c1-11-2-7-14-15(10-11)17(23)21(16(14)22)8-9-24-18(25)20-13-5-3-12(19)4-6-13/h2-7,10H,8-9H2,1H3,(H,20,25)
InChIKeyLPILHCLKTXUNIK-UHFFFAOYSA-N
XLogP3.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-methylphenyl)carbamothioate
CID 5278672
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-cyanophenyl)carbamothioate
CID 5278686
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrophenyl)carbamothioate
CID 42603862
(4-chlorophenyl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816411
O-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-chlorophenyl)carbamothioate
CID 42604119
methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816833
O-(4-methylphenyl) N-(4-chlorophenyl)carbamothioate
CID 901822
N-[4-(methylcarbamoylamino)phenyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 55520752
5-chloro-2-(2-hydroxyethyl)isoindole-1,3-dione
CID 13321636
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30392382
N-methoxy-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 33101149
3-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 113202338

Frequently Asked Questions

What is the IUPAC name of O-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)carbamothioate?
The IUPAC name of O-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)carbamothioate (CID 5278721) is O-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)carbamothioate.
What is the SMILES notation for O-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)carbamothioate?
The canonical SMILES for O-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)carbamothioate is Cc1ccc2c(c1)C(=O)N(CCOC(=S)Nc1ccc(Cl)cc1)C2=O.
What is the InChIKey of O-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)carbamothioate?
The InChIKey is LPILHCLKTXUNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3S/c1-11-2-7-14-15(10-11)17(23)21(16(14)22)8-9-24-18(25)20-13-5-3-12(19)4-6-13/h2-7,10H,8-9H2,1H3,(H,20,25).
What are the key properties of O-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)carbamothioate?
O-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)carbamothioate has a molecular weight of 374.85 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)carbamothioate is sourced from PubChem (CID 5278721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).