(Z)-3-(5-butyl-4-nitrothiophen-2-yl)-2-cyanoprop-2-enethioamide

C12H13N3O2S2 — CID 2255686

IUPAC(Z)-3-(5-butyl-4-nitrothiophen-2-yl)-2-cyanoprop-2-enethioamide
SMILESCCCCc1sc(/C=C(/C#N)C(N)=S)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O2S2/c1-2-3-4-11-10(15(16)17)6-9(19-11)5-8(7-13)12(14)18/h5-6H,2-4H2,1H3,(H2,14,18)/b8-5-
InChIKeyOFUMRSXLKJVQRO-YVMONPNESA-N
MW295.39 g/mol
LogP3.19
Rot. Bonds6

About (Z)-3-(5-butyl-4-nitrothiophen-2-yl)-2-cyanoprop-2-enethioamide

(Z)-3-(5-butyl-4-nitrothiophen-2-yl)-2-cyanoprop-2-enethioamide (PubChem CID 2255686) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is (Z)-3-(5-butyl-4-nitrothiophen-2-yl)-2-cyanoprop-2-enethioamide.

Molecular Properties

Compound Name(Z)-3-(5-butyl-4-nitrothiophen-2-yl)-2-cyanoprop-2-enethioamide
PubChem CID2255686
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Name(Z)-3-(5-butyl-4-nitrothiophen-2-yl)-2-cyanoprop-2-enethioamide
SMILESCCCCc1sc(/C=C(/C#N)C(N)=S)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O2S2/c1-2-3-4-11-10(15(16)17)6-9(19-11)5-8(7-13)12(14)18/h5-6H,2-4H2,1H3,(H2,14,18)/b8-5-
InChIKeyOFUMRSXLKJVQRO-YVMONPNESA-N
XLogP3.19
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.19
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)-3-(5-butyl-4-nitrothiophen-2-yl)-2-cyanoprop-2-enethioamide?
The IUPAC name of (Z)-3-(5-butyl-4-nitrothiophen-2-yl)-2-cyanoprop-2-enethioamide (CID 2255686) is (Z)-3-(5-butyl-4-nitrothiophen-2-yl)-2-cyanoprop-2-enethioamide.
What is the SMILES notation for (Z)-3-(5-butyl-4-nitrothiophen-2-yl)-2-cyanoprop-2-enethioamide?
The canonical SMILES for (Z)-3-(5-butyl-4-nitrothiophen-2-yl)-2-cyanoprop-2-enethioamide is CCCCc1sc(/C=C(/C#N)C(N)=S)cc1[N+](=O)[O-].
What is the InChIKey of (Z)-3-(5-butyl-4-nitrothiophen-2-yl)-2-cyanoprop-2-enethioamide?
The InChIKey is OFUMRSXLKJVQRO-YVMONPNESA-N. The full InChI is InChI=1S/C12H13N3O2S2/c1-2-3-4-11-10(15(16)17)6-9(19-11)5-8(7-13)12(14)18/h5-6H,2-4H2,1H3,(H2,14,18)/b8-5-.
What are the key properties of (Z)-3-(5-butyl-4-nitrothiophen-2-yl)-2-cyanoprop-2-enethioamide?
(Z)-3-(5-butyl-4-nitrothiophen-2-yl)-2-cyanoprop-2-enethioamide has a molecular weight of 295.39 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-butyl-4-nitrothiophen-2-yl)-2-cyanoprop-2-enethioamide is sourced from PubChem (CID 2255686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).