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

C16H11N3O5S — CID 5278728

IUPACO-[(1,3-dioxoisoindol-2-yl)methyl] N-(4-nitrophenyl)carbamothioate
SMILESO=C1c2ccccc2C(=O)N1COC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11N3O5S/c20-14-12-3-1-2-4-13(12)15(21)18(14)9-24-16(25)17-10-5-7-11(8-6-10)19(22)23/h1-8H,9H2,(H,17,25)
InChIKeyRAMSGUDTNPUBBI-UHFFFAOYSA-N
MW357.35 g/mol
LogP2.56
Rot. Bonds4

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

O-[(1,3-dioxoisoindol-2-yl)methyl] N-(4-nitrophenyl)carbamothioate (PubChem CID 5278728) has the molecular formula C16H11N3O5S and a molecular weight of 357.35 g/mol. Its IUPAC name is O-[(1,3-dioxoisoindol-2-yl)methyl] N-(4-nitrophenyl)carbamothioate.

Molecular Properties

Compound NameO-[(1,3-dioxoisoindol-2-yl)methyl] N-(4-nitrophenyl)carbamothioate
PubChem CID5278728
Molecular FormulaC16H11N3O5S
Molecular Weight357.35 g/mol
Exact Mass357.04
IUPAC NameO-[(1,3-dioxoisoindol-2-yl)methyl] N-(4-nitrophenyl)carbamothioate
SMILESO=C1c2ccccc2C(=O)N1COC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11N3O5S/c20-14-12-3-1-2-4-13(12)15(21)18(14)9-24-16(25)17-10-5-7-11(8-6-10)19(22)23/h1-8H,9H2,(H,17,25)
InChIKeyRAMSGUDTNPUBBI-UHFFFAOYSA-N
XLogP2.56
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 52.56
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-[2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-nitrophenyl)carbamothioate
CID 5278730
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrophenyl)carbamothioate
CID 42603862
2-[[4-(4-nitrophenyl)anilino]methyl]isoindole-1,3-dione
CID 1373043
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-cyanophenyl)carbamothioate
CID 5278686
O-hexadecyl N-(4-nitrophenyl)carbamothioate
CID 57068137
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-nitrophenyl)cyclohexane-1-carboxamide
CID 108786821
2-[(2-chloro-4-nitrophenoxy)methyl]isoindole-1,3-dione
CID 4676161
(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 800656
2-(2,3-dioxoindol-1-yl)-N-(4-nitrophenyl)acetamide
CID 3704400
(4-nitrophenyl)carbamothioyloxyphosphonamidic acid
CID 88794280
O-(2-pyridin-4-ylethyl) N-(4-nitrophenyl)carbamothioate
CID 44560177
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide
CID 3956330

Frequently Asked Questions

What is the IUPAC name of O-[(1,3-dioxoisoindol-2-yl)methyl] N-(4-nitrophenyl)carbamothioate?
The IUPAC name of O-[(1,3-dioxoisoindol-2-yl)methyl] N-(4-nitrophenyl)carbamothioate (CID 5278728) is O-[(1,3-dioxoisoindol-2-yl)methyl] N-(4-nitrophenyl)carbamothioate.
What is the SMILES notation for O-[(1,3-dioxoisoindol-2-yl)methyl] N-(4-nitrophenyl)carbamothioate?
The canonical SMILES for O-[(1,3-dioxoisoindol-2-yl)methyl] N-(4-nitrophenyl)carbamothioate is O=C1c2ccccc2C(=O)N1COC(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of O-[(1,3-dioxoisoindol-2-yl)methyl] N-(4-nitrophenyl)carbamothioate?
The InChIKey is RAMSGUDTNPUBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O5S/c20-14-12-3-1-2-4-13(12)15(21)18(14)9-24-16(25)17-10-5-7-11(8-6-10)19(22)23/h1-8H,9H2,(H,17,25).
What are the key properties of O-[(1,3-dioxoisoindol-2-yl)methyl] N-(4-nitrophenyl)carbamothioate?
O-[(1,3-dioxoisoindol-2-yl)methyl] N-(4-nitrophenyl)carbamothioate has a molecular weight of 357.35 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1,3-dioxoisoindol-2-yl)methyl] N-(4-nitrophenyl)carbamothioate is sourced from PubChem (CID 5278728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).