O-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-chlorophenyl)carbamothioate

C18H15ClN2O3S — CID 42604119

IUPACO-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-chlorophenyl)carbamothioate
SMILESC[C@@H](COC(=S)Nc1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15ClN2O3S/c1-11(10-24-18(25)20-13-8-6-12(19)7-9-13)21-16(22)14-4-2-3-5-15(14)17(21)23/h2-9,11H,10H2,1H3,(H,20,25)/t11-/m0/s1
InChIKeyQXEZAPCABUYZLP-NSHDSACASA-N
MW374.85 g/mol
LogP3.74
Rot. Bonds4

About O-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-chlorophenyl)carbamothioate

O-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-chlorophenyl)carbamothioate (PubChem CID 42604119) has the molecular formula C18H15ClN2O3S and a molecular weight of 374.85 g/mol. Its IUPAC name is O-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-chlorophenyl)carbamothioate.

Molecular Properties

Compound NameO-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-chlorophenyl)carbamothioate
PubChem CID42604119
Molecular FormulaC18H15ClN2O3S
Molecular Weight374.85 g/mol
Exact Mass374.05
IUPAC NameO-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-chlorophenyl)carbamothioate
SMILESC[C@@H](COC(=S)Nc1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15ClN2O3S/c1-11(10-24-18(25)20-13-8-6-12(19)7-9-13)21-16(22)14-4-2-3-5-15(14)17(21)23/h2-9,11H,10H2,1H3,(H,20,25)/t11-/m0/s1
InChIKeyQXEZAPCABUYZLP-NSHDSACASA-N
XLogP3.74
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 ≤ 53.74
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)propyl] N-(4-nitrophenyl)carbamothioate
CID 5278730
2-[[(2R)-1-[(4-chlorophenyl)carbamothioyloxy]propan-2-yl]carbamoyl]benzoic acid
CID 42604248
O-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)carbamothioate
CID 5278721
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2925840
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 719174
2-[(2R,4R)-4-(1,3-dioxoisoindol-2-yl)pentan-2-yl]isoindole-1,3-dione
CID 100990759
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-cyanophenyl)carbamothioate
CID 5278686
O-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl] N-(4-bromophenyl)carbamothioate
CID 5278734
(4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533799
methyl (3R)-3-(1,3-dioxoisoindol-2-yl)butanoate
CID 96582705
2-methylpropyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19169182
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2398327

Frequently Asked Questions

What is the IUPAC name of O-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-chlorophenyl)carbamothioate?
The IUPAC name of O-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-chlorophenyl)carbamothioate (CID 42604119) is O-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-chlorophenyl)carbamothioate.
What is the SMILES notation for O-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-chlorophenyl)carbamothioate?
The canonical SMILES for O-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-chlorophenyl)carbamothioate is C[C@@H](COC(=S)Nc1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of O-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-chlorophenyl)carbamothioate?
The InChIKey is QXEZAPCABUYZLP-NSHDSACASA-N. The full InChI is InChI=1S/C18H15ClN2O3S/c1-11(10-24-18(25)20-13-8-6-12(19)7-9-13)21-16(22)14-4-2-3-5-15(14)17(21)23/h2-9,11H,10H2,1H3,(H,20,25)/t11-/m0/s1.
What are the key properties of O-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-chlorophenyl)carbamothioate?
O-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-chlorophenyl)carbamothioate has a molecular weight of 374.85 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-chlorophenyl)carbamothioate is sourced from PubChem (CID 42604119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).