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

C18H22N2O3S — CID 42605017

IUPACO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(cyclohexylmethyl)carbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=S)NCC1CCCCC1
InChIInChI=1S/C18H22N2O3S/c21-16-14-8-4-5-9-15(14)17(22)20(16)10-11-23-18(24)19-12-13-6-2-1-3-7-13/h4-5,8-9,13H,1-3,6-7,10-12H2,(H,19,24)
InChIKeyOANSZFCXDWWYOK-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.75
Rot. Bonds5

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

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(cyclohexylmethyl)carbamothioate (PubChem CID 42605017) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(cyclohexylmethyl)carbamothioate.

Molecular Properties

Compound NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(cyclohexylmethyl)carbamothioate
PubChem CID42605017
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(cyclohexylmethyl)carbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=S)NCC1CCCCC1
InChIInChI=1S/C18H22N2O3S/c21-16-14-8-4-5-9-15(14)17(22)20(16)10-11-23-18(24)19-12-13-6-2-1-3-7-13/h4-5,8-9,13H,1-3,6-7,10-12H2,(H,19,24)
InChIKeyOANSZFCXDWWYOK-UHFFFAOYSA-N
XLogP2.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(cyclohexylmethyl)carbamothioate?
The IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(cyclohexylmethyl)carbamothioate (CID 42605017) is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(cyclohexylmethyl)carbamothioate.
What is the SMILES notation for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(cyclohexylmethyl)carbamothioate?
The canonical SMILES for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(cyclohexylmethyl)carbamothioate is O=C1c2ccccc2C(=O)N1CCOC(=S)NCC1CCCCC1.
What is the InChIKey of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(cyclohexylmethyl)carbamothioate?
The InChIKey is OANSZFCXDWWYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c21-16-14-8-4-5-9-15(14)17(22)20(16)10-11-23-18(24)19-12-13-6-2-1-3-7-13/h4-5,8-9,13H,1-3,6-7,10-12H2,(H,19,24).
What are the key properties of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(cyclohexylmethyl)carbamothioate?
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(cyclohexylmethyl)carbamothioate has a molecular weight of 346.45 g/mol, XLogP of 2.75, 5 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-(cyclohexylmethyl)carbamothioate is sourced from PubChem (CID 42605017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).