2-[4-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenoxy]acetamide

C12H11N3O2S — CID 23007459

IUPAC2-[4-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenoxy]acetamide
SMILESN#C/C(=C/c1ccc(OCC(N)=O)cc1)C(N)=S
InChIInChI=1S/C12H11N3O2S/c13-6-9(12(15)18)5-8-1-3-10(4-2-8)17-7-11(14)16/h1-5H,7H2,(H2,14,16)(H2,15,18)/b9-5-
InChIKeySFHGTEPABCZFST-UITAMQMPSA-N
MW261.31 g/mol
LogP0.74
Rot. Bonds5

About 2-[4-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenoxy]acetamide

2-[4-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenoxy]acetamide (PubChem CID 23007459) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 2-[4-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenoxy]acetamide
PubChem CID23007459
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name2-[4-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenoxy]acetamide
SMILESN#C/C(=C/c1ccc(OCC(N)=O)cc1)C(N)=S
InChIInChI=1S/C12H11N3O2S/c13-6-9(12(15)18)5-8-1-3-10(4-2-8)17-7-11(14)16/h1-5H,7H2,(H2,14,16)(H2,15,18)/b9-5-
InChIKeySFHGTEPABCZFST-UITAMQMPSA-N
XLogP0.74
TPSA102.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]acetic acid
CID 2981874
propan-2-yl (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate
CID 6211819
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetamide
CID 126373493
[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl] acetate
CID 3637754
2-[4-[(E)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]phenoxy]acetamide
CID 6056242
2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]-N-(2-propan-2-ylphenyl)acetamide
CID 2979995
2-cyano-3-(4-cyanophenyl)prop-2-enethioamide
CID 3453601
2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enethioamide
CID 5070292
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362
2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 70275472
(Z)-2-cyano-3-phenylprop-2-enethioamide
CID 1487476
(E)-2-cyano-3-(4-ethylphenyl)prop-2-enethioamide
CID 6167379

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenoxy]acetamide (CID 23007459) is 2-[4-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenoxy]acetamide is N#C/C(=C/c1ccc(OCC(N)=O)cc1)C(N)=S.
What is the InChIKey of 2-[4-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenoxy]acetamide?
The InChIKey is SFHGTEPABCZFST-UITAMQMPSA-N. The full InChI is InChI=1S/C12H11N3O2S/c13-6-9(12(15)18)5-8-1-3-10(4-2-8)17-7-11(14)16/h1-5H,7H2,(H2,14,16)(H2,15,18)/b9-5-.
What are the key properties of 2-[4-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenoxy]acetamide?
2-[4-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenoxy]acetamide has a molecular weight of 261.31 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenoxy]acetamide is sourced from PubChem (CID 23007459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).