(E)-2-cyano-3-(5-nitrothiophen-2-yl)prop-2-enethioamide

C8H5N3O2S2 — CID 6017075

IUPAC(E)-2-cyano-3-(5-nitrothiophen-2-yl)prop-2-enethioamide
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])s1)C(N)=S
InChIInChI=1S/C8H5N3O2S2/c9-4-5(8(10)14)3-6-1-2-7(15-6)11(12)13/h1-3H,(H2,10,14)/b5-3+
InChIKeyMCTFLHBLEZLNTF-HWKANZROSA-N
MW239.28 g/mol
LogP1.85
Rot. Bonds3

About (E)-2-cyano-3-(5-nitrothiophen-2-yl)prop-2-enethioamide

(E)-2-cyano-3-(5-nitrothiophen-2-yl)prop-2-enethioamide (PubChem CID 6017075) has the molecular formula C8H5N3O2S2 and a molecular weight of 239.28 g/mol. Its IUPAC name is (E)-2-cyano-3-(5-nitrothiophen-2-yl)prop-2-enethioamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(5-nitrothiophen-2-yl)prop-2-enethioamide
PubChem CID6017075
Molecular FormulaC8H5N3O2S2
Molecular Weight239.28 g/mol
Exact Mass238.98
IUPAC Name(E)-2-cyano-3-(5-nitrothiophen-2-yl)prop-2-enethioamide
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])s1)C(N)=S
InChIInChI=1S/C8H5N3O2S2/c9-4-5(8(10)14)3-6-1-2-7(15-6)11(12)13/h1-3H,(H2,10,14)/b5-3+
InChIKeyMCTFLHBLEZLNTF-HWKANZROSA-N
XLogP1.85
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
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': 'nitro_group', '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

5-Nitrothiophene-2-carbonitrile
CID 519294
2-[(5-Nitrothiophen-2-yl)methylidene]propanedinitrile
CID 301433
(2Z)-2-(aminothioxomethyl)-3-(5-ethyl-4-nitro(2-thienyl))prop-2-enenitrile
CID 2255181
2-Methyl-5-nitrothiophene
CID 13949280
5-Nitrothiophene-2-carbothioamide
CID 2726417
2,3-Dimethyl-5-nitrothiophene
CID 13133489
2-Ethyl-5-nitrothiophene
CID 13742234
2,6-diamino-4-(5-nitro(2-thienyl))-4H-thiin-3,5-dicarbonitrile
CID 3439990
2-Propenenitrile, (E)-, mixt. with (Z)-3-(5-nitro-2-thienyl)-2-propenenitrile
CID 54607727
5-Nitro-2-thienyl-malononitrile
CID 10397717
2-(5-Nitrothiophen-2-yl)acetonitrile
CID 13949282
(3Z)-2-amino-4-(5-nitrothiophen-2-yl)buta-1,3-diene-1,1,3-tricarbonitrile
CID 6366737

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(5-nitrothiophen-2-yl)prop-2-enethioamide?
The IUPAC name of (E)-2-cyano-3-(5-nitrothiophen-2-yl)prop-2-enethioamide (CID 6017075) is (E)-2-cyano-3-(5-nitrothiophen-2-yl)prop-2-enethioamide.
What is the SMILES notation for (E)-2-cyano-3-(5-nitrothiophen-2-yl)prop-2-enethioamide?
The canonical SMILES for (E)-2-cyano-3-(5-nitrothiophen-2-yl)prop-2-enethioamide is N#C/C(=C\c1ccc([N+](=O)[O-])s1)C(N)=S.
What is the InChIKey of (E)-2-cyano-3-(5-nitrothiophen-2-yl)prop-2-enethioamide?
The InChIKey is MCTFLHBLEZLNTF-HWKANZROSA-N. The full InChI is InChI=1S/C8H5N3O2S2/c9-4-5(8(10)14)3-6-1-2-7(15-6)11(12)13/h1-3H,(H2,10,14)/b5-3+.
What are the key properties of (E)-2-cyano-3-(5-nitrothiophen-2-yl)prop-2-enethioamide?
(E)-2-cyano-3-(5-nitrothiophen-2-yl)prop-2-enethioamide has a molecular weight of 239.28 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(5-nitrothiophen-2-yl)prop-2-enethioamide is sourced from PubChem (CID 6017075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).