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

C13H13N3O2S — CID 54361000

IUPACN-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylsulfanylacetamide
SMILESN#CC1CN1C(=O)CNC(=O)CSc1ccccc1
InChIInChI=1S/C13H13N3O2S/c14-6-10-8-16(10)13(18)7-15-12(17)9-19-11-4-2-1-3-5-11/h1-5,10H,7-9H2,(H,15,17)
InChIKeyUMMIBTFUXCMAAL-UHFFFAOYSA-N
MW275.33 g/mol
LogP0.63
Rot. Bonds5

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

N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylsulfanylacetamide (PubChem CID 54361000) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylsulfanylacetamide
PubChem CID54361000
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC NameN-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylsulfanylacetamide
SMILESN#CC1CN1C(=O)CNC(=O)CSc1ccccc1
InChIInChI=1S/C13H13N3O2S/c14-6-10-8-16(10)13(18)7-15-12(17)9-19-11-4-2-1-3-5-11/h1-5,10H,7-9H2,(H,15,17)
InChIKeyUMMIBTFUXCMAAL-UHFFFAOYSA-N
XLogP0.63
TPSA72.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(2-phenylsulfanylacetyl)amino]acetyl]amino]acetic acid
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N-(2-chloroprop-2-enyl)-2-phenylsulfanylacetamide
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N-(2-oxo-2-thiophen-2-ylethyl)-2-phenylsulfanylacetamide
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N-(1-cyanocycloheptyl)-2-phenylsulfanylacetamide
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2-phenylsulfanylacetohydrazide
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CID 21109971
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-phenylsulfanylacetamide
CID 8757140
N-(3-hydroxy-3-phenylpropyl)-2-phenylsulfanylacetamide
CID 111471528
2-phenylsulfanyl-N-(pyridin-4-ylmethyl)acetamide
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N-(3-aminobutyl)-2-phenylsulfanylacetamide
CID 63253683
N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 23461605

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylsulfanylacetamide (CID 54361000) is N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylsulfanylacetamide is N#CC1CN1C(=O)CNC(=O)CSc1ccccc1.
What is the InChIKey of N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylsulfanylacetamide?
The InChIKey is UMMIBTFUXCMAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c14-6-10-8-16(10)13(18)7-15-12(17)9-19-11-4-2-1-3-5-11/h1-5,10H,7-9H2,(H,15,17).
What are the key properties of N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylsulfanylacetamide?
N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylsulfanylacetamide has a molecular weight of 275.33 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 54361000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).