sodium 2,2-dicyano-1-(cyclopropanecarbonylamino)ethenethiolate

C8H6N3NaOS — CID 135050931

IUPACsodium 2,2-dicyano-1-(cyclopropanecarbonylamino)ethenethiolate
SMILESN#CC(C#N)=C([S-])NC(=O)C1CC1.[Na+]
InChIInChI=1S/C8H7N3OS.Na/c9-3-6(4-10)8(13)11-7(12)5-1-2-5;/h5,13H,1-2H2,(H,11,12);/q;+1/p-1
InChIKeyZOASEGQMHCZFLH-UHFFFAOYSA-M
MW215.21 g/mol
LogP-2.68
Rot. Bonds2

About sodium 2,2-dicyano-1-(cyclopropanecarbonylamino)ethenethiolate

sodium 2,2-dicyano-1-(cyclopropanecarbonylamino)ethenethiolate (PubChem CID 135050931) has the molecular formula C8H6N3NaOS and a molecular weight of 215.21 g/mol. Its IUPAC name is sodium 2,2-dicyano-1-(cyclopropanecarbonylamino)ethenethiolate.

Molecular Properties

Compound Namesodium 2,2-dicyano-1-(cyclopropanecarbonylamino)ethenethiolate
PubChem CID135050931
Molecular FormulaC8H6N3NaOS
Molecular Weight215.21 g/mol
Exact Mass215.01
IUPAC Namesodium 2,2-dicyano-1-(cyclopropanecarbonylamino)ethenethiolate
SMILESN#CC(C#N)=C([S-])NC(=O)C1CC1.[Na+]
InChIInChI=1S/C8H7N3OS.Na/c9-3-6(4-10)8(13)11-7(12)5-1-2-5;/h5,13H,1-2H2,(H,11,12);/q;+1/p-1
InChIKeyZOASEGQMHCZFLH-UHFFFAOYSA-M
XLogP-2.68
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 5-2.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dichloro-1-cyanoethenyl)cyclopropanecarboxamide
CID 155898874
N-butanoylcyclopropanecarboxamide
CID 89311157
ethyl 3,3-dicyano-2-cyclopropylprop-2-enoate
CID 118561717
ethyl N-(cyclopropanecarbonyl)carbamate
CID 45084465
N-(2-cyanopropan-2-yl)-4-methylcyclohexane-1-carboxamide
CID 79005605
N-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]cyclopropanecarboxamide
CID 135278502
4-tert-butyl-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 62400506
N-cyanocyclooctanecarboxamide
CID 79194342
ethane;N-hydroxy-4-propan-2-ylcyclohexane-1-carboxamide
CID 167456902
N'-acetylcyclopropanecarbohydrazide
CID 118429111
N-oxidocyclopropanecarboxamide
CID 15413548
N-sulfanylcyclopropanecarboxamide
CID 123413903

Frequently Asked Questions

What is the IUPAC name of sodium 2,2-dicyano-1-(cyclopropanecarbonylamino)ethenethiolate?
The IUPAC name of sodium 2,2-dicyano-1-(cyclopropanecarbonylamino)ethenethiolate (CID 135050931) is sodium 2,2-dicyano-1-(cyclopropanecarbonylamino)ethenethiolate.
What is the SMILES notation for sodium 2,2-dicyano-1-(cyclopropanecarbonylamino)ethenethiolate?
The canonical SMILES for sodium 2,2-dicyano-1-(cyclopropanecarbonylamino)ethenethiolate is N#CC(C#N)=C([S-])NC(=O)C1CC1.[Na+].
What is the InChIKey of sodium 2,2-dicyano-1-(cyclopropanecarbonylamino)ethenethiolate?
The InChIKey is ZOASEGQMHCZFLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7N3OS.Na/c9-3-6(4-10)8(13)11-7(12)5-1-2-5;/h5,13H,1-2H2,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 2,2-dicyano-1-(cyclopropanecarbonylamino)ethenethiolate?
sodium 2,2-dicyano-1-(cyclopropanecarbonylamino)ethenethiolate has a molecular weight of 215.21 g/mol, XLogP of -2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2-dicyano-1-(cyclopropanecarbonylamino)ethenethiolate is sourced from PubChem (CID 135050931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).