phenyl N-(3-amino-2-cyano-3-oxo-1-sulfanylprop-1-enyl)carbamate

C11H9N3O3S — CID 73450310

IUPACphenyl N-(3-amino-2-cyano-3-oxo-1-sulfanylprop-1-enyl)carbamate
SMILESN#CC(C(N)=O)=C(S)NC(=O)Oc1ccccc1
InChIInChI=1S/C11H9N3O3S/c12-6-8(9(13)15)10(18)14-11(16)17-7-4-2-1-3-5-7/h1-5,18H,(H2,13,15)(H,14,16)
InChIKeyIVPQMQQVTZCTFS-UHFFFAOYSA-N
MW263.28 g/mol
LogP0.93
Rot. Bonds3

About phenyl N-(3-amino-2-cyano-3-oxo-1-sulfanylprop-1-enyl)carbamate

phenyl N-(3-amino-2-cyano-3-oxo-1-sulfanylprop-1-enyl)carbamate (PubChem CID 73450310) has the molecular formula C11H9N3O3S and a molecular weight of 263.28 g/mol. Its IUPAC name is phenyl N-(3-amino-2-cyano-3-oxo-1-sulfanylprop-1-enyl)carbamate.

Molecular Properties

Compound Namephenyl N-(3-amino-2-cyano-3-oxo-1-sulfanylprop-1-enyl)carbamate
PubChem CID73450310
Molecular FormulaC11H9N3O3S
Molecular Weight263.28 g/mol
Exact Mass263.04
IUPAC Namephenyl N-(3-amino-2-cyano-3-oxo-1-sulfanylprop-1-enyl)carbamate
SMILESN#CC(C(N)=O)=C(S)NC(=O)Oc1ccccc1
InChIInChI=1S/C11H9N3O3S/c12-6-8(9(13)15)10(18)14-11(16)17-7-4-2-1-3-5-7/h1-5,18H,(H2,13,15)(H,14,16)
InChIKeyIVPQMQQVTZCTFS-UHFFFAOYSA-N
XLogP0.93
TPSA105.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl N-(3-amino-2-cyano-3-oxo-1-sulfanylprop-1-enyl)carbamate?
The IUPAC name of phenyl N-(3-amino-2-cyano-3-oxo-1-sulfanylprop-1-enyl)carbamate (CID 73450310) is phenyl N-(3-amino-2-cyano-3-oxo-1-sulfanylprop-1-enyl)carbamate.
What is the SMILES notation for phenyl N-(3-amino-2-cyano-3-oxo-1-sulfanylprop-1-enyl)carbamate?
The canonical SMILES for phenyl N-(3-amino-2-cyano-3-oxo-1-sulfanylprop-1-enyl)carbamate is N#CC(C(N)=O)=C(S)NC(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-(3-amino-2-cyano-3-oxo-1-sulfanylprop-1-enyl)carbamate?
The InChIKey is IVPQMQQVTZCTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3S/c12-6-8(9(13)15)10(18)14-11(16)17-7-4-2-1-3-5-7/h1-5,18H,(H2,13,15)(H,14,16).
What are the key properties of phenyl N-(3-amino-2-cyano-3-oxo-1-sulfanylprop-1-enyl)carbamate?
phenyl N-(3-amino-2-cyano-3-oxo-1-sulfanylprop-1-enyl)carbamate has a molecular weight of 263.28 g/mol, XLogP of 0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(3-amino-2-cyano-3-oxo-1-sulfanylprop-1-enyl)carbamate is sourced from PubChem (CID 73450310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).