(Z)-2-cyano-3-(5-ethyl-4-nitrothiophen-2-yl)prop-2-enethioamide

C10H9N3O2S2 — CID 2255181

IUPAC(Z)-2-cyano-3-(5-ethyl-4-nitrothiophen-2-yl)prop-2-enethioamide
SMILESCCc1sc(/C=C(/C#N)C(N)=S)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N3O2S2/c1-2-9-8(13(14)15)4-7(17-9)3-6(5-11)10(12)16/h3-4H,2H2,1H3,(H2,12,16)/b6-3-
InChIKeyFLICSFLKDCECGU-UTCJRWHESA-N
MW267.33 g/mol
LogP2.41
Rot. Bonds4

About (Z)-2-cyano-3-(5-ethyl-4-nitrothiophen-2-yl)prop-2-enethioamide

(Z)-2-cyano-3-(5-ethyl-4-nitrothiophen-2-yl)prop-2-enethioamide (PubChem CID 2255181) has the molecular formula C10H9N3O2S2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (Z)-2-cyano-3-(5-ethyl-4-nitrothiophen-2-yl)prop-2-enethioamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(5-ethyl-4-nitrothiophen-2-yl)prop-2-enethioamide
PubChem CID2255181
Molecular FormulaC10H9N3O2S2
Molecular Weight267.33 g/mol
Exact Mass267.01
IUPAC Name(Z)-2-cyano-3-(5-ethyl-4-nitrothiophen-2-yl)prop-2-enethioamide
SMILESCCc1sc(/C=C(/C#N)C(N)=S)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N3O2S2/c1-2-9-8(13(14)15)4-7(17-9)3-6(5-11)10(12)16/h3-4H,2H2,1H3,(H2,12,16)/b6-3-
InChIKeyFLICSFLKDCECGU-UTCJRWHESA-N
XLogP2.41
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.41
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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(5-ethyl-4-nitrothiophen-2-yl)prop-2-enethioamide?
The IUPAC name of (Z)-2-cyano-3-(5-ethyl-4-nitrothiophen-2-yl)prop-2-enethioamide (CID 2255181) is (Z)-2-cyano-3-(5-ethyl-4-nitrothiophen-2-yl)prop-2-enethioamide.
What is the SMILES notation for (Z)-2-cyano-3-(5-ethyl-4-nitrothiophen-2-yl)prop-2-enethioamide?
The canonical SMILES for (Z)-2-cyano-3-(5-ethyl-4-nitrothiophen-2-yl)prop-2-enethioamide is CCc1sc(/C=C(/C#N)C(N)=S)cc1[N+](=O)[O-].
What is the InChIKey of (Z)-2-cyano-3-(5-ethyl-4-nitrothiophen-2-yl)prop-2-enethioamide?
The InChIKey is FLICSFLKDCECGU-UTCJRWHESA-N. The full InChI is InChI=1S/C10H9N3O2S2/c1-2-9-8(13(14)15)4-7(17-9)3-6(5-11)10(12)16/h3-4H,2H2,1H3,(H2,12,16)/b6-3-.
What are the key properties of (Z)-2-cyano-3-(5-ethyl-4-nitrothiophen-2-yl)prop-2-enethioamide?
(Z)-2-cyano-3-(5-ethyl-4-nitrothiophen-2-yl)prop-2-enethioamide has a molecular weight of 267.33 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(5-ethyl-4-nitrothiophen-2-yl)prop-2-enethioamide is sourced from PubChem (CID 2255181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).