N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylethanethioamide

C13H13N3OS — CID 57289842

IUPACN-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylethanethioamide
SMILESN#CC1CN1C(=O)CNC(=S)Cc1ccccc1
InChIInChI=1S/C13H13N3OS/c14-7-11-9-16(11)13(17)8-15-12(18)6-10-4-2-1-3-5-10/h1-5,11H,6,8-9H2,(H,15,18)
InChIKeyOZDDAIFFIWAPDW-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.88
Rot. Bonds4

About N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylethanethioamide

N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylethanethioamide (PubChem CID 57289842) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylethanethioamide.

Molecular Properties

Compound NameN-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylethanethioamide
PubChem CID57289842
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC NameN-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylethanethioamide
SMILESN#CC1CN1C(=O)CNC(=S)Cc1ccccc1
InChIInChI=1S/C13H13N3OS/c14-7-11-9-16(11)13(17)8-15-12(18)6-10-4-2-1-3-5-10/h1-5,11H,6,8-9H2,(H,15,18)
InChIKeyOZDDAIFFIWAPDW-UHFFFAOYSA-N
XLogP0.88
TPSA55.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylethanethioamide?
The IUPAC name of N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylethanethioamide (CID 57289842) is N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylethanethioamide.
What is the SMILES notation for N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylethanethioamide?
The canonical SMILES for N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylethanethioamide is N#CC1CN1C(=O)CNC(=S)Cc1ccccc1.
What is the InChIKey of N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylethanethioamide?
The InChIKey is OZDDAIFFIWAPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c14-7-11-9-16(11)13(17)8-15-12(18)6-10-4-2-1-3-5-10/h1-5,11H,6,8-9H2,(H,15,18).
What are the key properties of N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylethanethioamide?
N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylethanethioamide has a molecular weight of 259.33 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylethanethioamide is sourced from PubChem (CID 57289842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).