3-(2-Isothiocyanatoethylcarbamoyl)-PROXYL

C12H20N3O2S — CID 2724302

IUPAC—
SMILESCC1(C)CC(C(=O)NCCN=C=S)C(C)(C)N1[O]
InChIInChI=1S/C12H20N3O2S/c1-11(2)7-9(12(3,4)15(11)17)10(16)14-6-5-13-8-18/h9H,5-7H2,1-4H3,(H,14,16)
InChIKeyCRFVJTJETUHQIB-UHFFFAOYSA-N
MW270.38 g/mol
LogP1.43
Rot. Bonds4

About 3-(2-Isothiocyanatoethylcarbamoyl)-PROXYL

3-(2-Isothiocyanatoethylcarbamoyl)-PROXYL (PubChem CID 2724302) has the molecular formula C12H20N3O2S and a molecular weight of 270.38 g/mol.

Molecular Properties

Compound Name3-(2-Isothiocyanatoethylcarbamoyl)-PROXYL
PubChem CID2724302
Molecular FormulaC12H20N3O2S
Molecular Weight270.38 g/mol
Exact Mass270.13
IUPAC Name—
SMILESCC1(C)CC(C(=O)NCCN=C=S)C(C)(C)N1[O]
InChIInChI=1S/C12H20N3O2S/c1-11(2)7-9(12(3,4)15(11)17)10(16)14-6-5-13-8-18/h9H,5-7H2,1-4H3,(H,14,16)
InChIKeyCRFVJTJETUHQIB-UHFFFAOYSA-N
XLogP1.43
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-Isothiocyanatoethylcarbamoyl)-PROXYL?
The IUPAC name of 3-(2-Isothiocyanatoethylcarbamoyl)-PROXYL (CID 2724302) is not available.
What is the SMILES notation for 3-(2-Isothiocyanatoethylcarbamoyl)-PROXYL?
The canonical SMILES for 3-(2-Isothiocyanatoethylcarbamoyl)-PROXYL is CC1(C)CC(C(=O)NCCN=C=S)C(C)(C)N1[O].
What is the InChIKey of 3-(2-Isothiocyanatoethylcarbamoyl)-PROXYL?
The InChIKey is CRFVJTJETUHQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N3O2S/c1-11(2)7-9(12(3,4)15(11)17)10(16)14-6-5-13-8-18/h9H,5-7H2,1-4H3,(H,14,16).
What are the key properties of 3-(2-Isothiocyanatoethylcarbamoyl)-PROXYL?
3-(2-Isothiocyanatoethylcarbamoyl)-PROXYL has a molecular weight of 270.38 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-Isothiocyanatoethylcarbamoyl)-PROXYL is sourced from PubChem (CID 2724302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).