2-cyano-3-[4-[hydroxy(oxido)amino]phenyl]prop-2-enethioamide

C10H8N3O2S- — CID 163117930

IUPAC2-cyano-3-[4-[hydroxy(oxido)amino]phenyl]prop-2-enethioamide
SMILESN#CC(=Cc1ccc(N([O-])O)cc1)C(N)=S
InChIInChI=1S/C10H8N3O2S/c11-6-8(10(12)16)5-7-1-3-9(4-2-7)13(14)15/h1-5,14H,(H2,12,16)/q-1
InChIKeySWEBJGWCLQNFHG-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.57
Rot. Bonds3

About 2-cyano-3-[4-[hydroxy(oxido)amino]phenyl]prop-2-enethioamide

2-cyano-3-[4-[hydroxy(oxido)amino]phenyl]prop-2-enethioamide (PubChem CID 163117930) has the molecular formula C10H8N3O2S- and a molecular weight of 234.26 g/mol. Its IUPAC name is 2-cyano-3-[4-[hydroxy(oxido)amino]phenyl]prop-2-enethioamide.

Molecular Properties

Compound Name2-cyano-3-[4-[hydroxy(oxido)amino]phenyl]prop-2-enethioamide
PubChem CID163117930
Molecular FormulaC10H8N3O2S-
Molecular Weight234.26 g/mol
Exact Mass234.03
IUPAC Name2-cyano-3-[4-[hydroxy(oxido)amino]phenyl]prop-2-enethioamide
SMILESN#CC(=Cc1ccc(N([O-])O)cc1)C(N)=S
InChIInChI=1S/C10H8N3O2S/c11-6-8(10(12)16)5-7-1-3-9(4-2-7)13(14)15/h1-5,14H,(H2,12,16)/q-1
InChIKeySWEBJGWCLQNFHG-UHFFFAOYSA-N
XLogP1.57
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.57
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-(4-cyanophenyl)prop-2-enethioamide
CID 3453601
(Z)-2-cyano-3-phenylprop-2-enethioamide
CID 1487476
(E)-2-cyano-3-(4-ethylphenyl)prop-2-enethioamide
CID 6167379
2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enethioamide
CID 5070292
[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl] acetate
CID 3637754
2-[4-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenoxy]acetamide
CID 23007459
2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]acetic acid
CID 2981874
methyl 4-[4-[(E)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenyl]benzoate
CID 176980594
methyl 4-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl]benzoate
CID 176980571
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide
CID 885262
2-cyano-3-(3-phenylphenyl)prop-2-enethioamide
CID 176980528
(E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enethioamide
CID 101167613

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-[hydroxy(oxido)amino]phenyl]prop-2-enethioamide?
The IUPAC name of 2-cyano-3-[4-[hydroxy(oxido)amino]phenyl]prop-2-enethioamide (CID 163117930) is 2-cyano-3-[4-[hydroxy(oxido)amino]phenyl]prop-2-enethioamide.
What is the SMILES notation for 2-cyano-3-[4-[hydroxy(oxido)amino]phenyl]prop-2-enethioamide?
The canonical SMILES for 2-cyano-3-[4-[hydroxy(oxido)amino]phenyl]prop-2-enethioamide is N#CC(=Cc1ccc(N([O-])O)cc1)C(N)=S.
What is the InChIKey of 2-cyano-3-[4-[hydroxy(oxido)amino]phenyl]prop-2-enethioamide?
The InChIKey is SWEBJGWCLQNFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N3O2S/c11-6-8(10(12)16)5-7-1-3-9(4-2-7)13(14)15/h1-5,14H,(H2,12,16)/q-1.
What are the key properties of 2-cyano-3-[4-[hydroxy(oxido)amino]phenyl]prop-2-enethioamide?
2-cyano-3-[4-[hydroxy(oxido)amino]phenyl]prop-2-enethioamide has a molecular weight of 234.26 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-[hydroxy(oxido)amino]phenyl]prop-2-enethioamide is sourced from PubChem (CID 163117930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).