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

C18H15N3O5S — CID 5278730

IUPACO-[2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-nitrophenyl)carbamothioate
SMILESCC(COC(=S)Nc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15N3O5S/c1-11(20-16(22)14-4-2-3-5-15(14)17(20)23)10-26-18(27)19-12-6-8-13(9-7-12)21(24)25/h2-9,11H,10H2,1H3,(H,19,27)
InChIKeyXXZRCESRFNRNFK-UHFFFAOYSA-N
MW385.40 g/mol
LogP2.99
Rot. Bonds5

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

O-[2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-nitrophenyl)carbamothioate (PubChem CID 5278730) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is O-[2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-nitrophenyl)carbamothioate.

Molecular Properties

Compound NameO-[2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-nitrophenyl)carbamothioate
PubChem CID5278730
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC NameO-[2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-nitrophenyl)carbamothioate
SMILESCC(COC(=S)Nc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15N3O5S/c1-11(20-16(22)14-4-2-3-5-15(14)17(20)23)10-26-18(27)19-12-6-8-13(9-7-12)21(24)25/h2-9,11H,10H2,1H3,(H,19,27)
InChIKeyXXZRCESRFNRNFK-UHFFFAOYSA-N
XLogP2.99
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-chlorophenyl)carbamothioate
CID 42604119
O-[(1,3-dioxoisoindol-2-yl)methyl] N-(4-nitrophenyl)carbamothioate
CID 5278728
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7067637
ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoyl]amino]benzoate
CID 2833970
[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1311205
ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
CID 143263161
O-hexadecyl N-(4-nitrophenyl)carbamothioate
CID 57068137
2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanamide
CID 2833986
(4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 2902348
2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)-3-(4-nitrophenyl)propanamide
CID 23854828
bis(O-ethyl N-(4-nitrophenyl)carbamothioate);4-pyridin-4-ylpyridine
CID 139194362
2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 108767409

Frequently Asked Questions

What is the IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-nitrophenyl)carbamothioate?
The IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-nitrophenyl)carbamothioate (CID 5278730) is O-[2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-nitrophenyl)carbamothioate.
What is the SMILES notation for O-[2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-nitrophenyl)carbamothioate?
The canonical SMILES for O-[2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-nitrophenyl)carbamothioate is CC(COC(=S)Nc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of O-[2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-nitrophenyl)carbamothioate?
The InChIKey is XXZRCESRFNRNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S/c1-11(20-16(22)14-4-2-3-5-15(14)17(20)23)10-26-18(27)19-12-6-8-13(9-7-12)21(24)25/h2-9,11H,10H2,1H3,(H,19,27).
What are the key properties of O-[2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-nitrophenyl)carbamothioate?
O-[2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-nitrophenyl)carbamothioate has a molecular weight of 385.40 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-nitrophenyl)carbamothioate is sourced from PubChem (CID 5278730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).