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

C18H16N2O3S — CID 5278672

IUPACO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3-methylphenyl)carbamothioate
SMILESCc1cccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H16N2O3S/c1-12-5-4-6-13(11-12)19-18(24)23-10-9-20-16(21)14-7-2-3-8-15(14)17(20)22/h2-8,11H,9-10H2,1H3,(H,19,24)
InChIKeySHYDFCVYQLTZNO-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.00
Rot. Bonds4

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

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3-methylphenyl)carbamothioate (PubChem CID 5278672) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3-methylphenyl)carbamothioate.

Molecular Properties

Compound NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3-methylphenyl)carbamothioate
PubChem CID5278672
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3-methylphenyl)carbamothioate
SMILESCc1cccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H16N2O3S/c1-12-5-4-6-13(11-12)19-18(24)23-10-9-20-16(21)14-7-2-3-8-15(14)17(20)22/h2-8,11H,9-10H2,1H3,(H,19,24)
InChIKeySHYDFCVYQLTZNO-UHFFFAOYSA-N
XLogP3.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.00
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

2-(1,3-dioxoisoindol-2-yl)ethyl 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684307
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CID 5278721
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-cyanophenyl)carbamothioate
CID 5278686
2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111074876
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-naphthalen-1-ylcarbamothioate
CID 5278662
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrophenyl)carbamothioate
CID 42603862
1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea
CID 12881181
O-[3-(1,3-dioxoisoindol-2-yl)propyl] N-methylcarbamothioate
CID 110495110
2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate
CID 2544102
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(cyclohexylmethyl)carbamothioate
CID 42605017
N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione
CID 19830935
2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 8874197

Frequently Asked Questions

What is the IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3-methylphenyl)carbamothioate?
The IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3-methylphenyl)carbamothioate (CID 5278672) is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3-methylphenyl)carbamothioate.
What is the SMILES notation for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3-methylphenyl)carbamothioate?
The canonical SMILES for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3-methylphenyl)carbamothioate is Cc1cccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3-methylphenyl)carbamothioate?
The InChIKey is SHYDFCVYQLTZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-12-5-4-6-13(11-12)19-18(24)23-10-9-20-16(21)14-7-2-3-8-15(14)17(20)22/h2-8,11H,9-10H2,1H3,(H,19,24).
What are the key properties of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3-methylphenyl)carbamothioate?
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3-methylphenyl)carbamothioate has a molecular weight of 340.40 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3-methylphenyl)carbamothioate is sourced from PubChem (CID 5278672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).