(Z)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enethioamide

C9H8N2S2 — CID 679430

IUPAC(Z)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enethioamide
SMILESCc1ccc(/C=C(/C#N)C(N)=S)s1
InChIInChI=1S/C9H8N2S2/c1-6-2-3-8(13-6)4-7(5-10)9(11)12/h2-4H,1H3,(H2,11,12)/b7-4-
InChIKeyKLYBECOZYYCTCC-DAXSKMNVSA-N
MW208.31 g/mol
LogP2.25
Rot. Bonds2

About (Z)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enethioamide

(Z)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enethioamide (PubChem CID 679430) has the molecular formula C9H8N2S2 and a molecular weight of 208.31 g/mol. Its IUPAC name is (Z)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enethioamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enethioamide
PubChem CID679430
Molecular FormulaC9H8N2S2
Molecular Weight208.31 g/mol
Exact Mass208.01
IUPAC Name(Z)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enethioamide
SMILESCc1ccc(/C=C(/C#N)C(N)=S)s1
InChIInChI=1S/C9H8N2S2/c1-6-2-3-8(13-6)4-7(5-10)9(11)12/h2-4H,1H3,(H2,11,12)/b7-4-
InChIKeyKLYBECOZYYCTCC-DAXSKMNVSA-N
XLogP2.25
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carbonitrile
CID 854314
2-(Thiophen-2-yl)malononitrile
CID 34175
5-Methylthiophene-2-carbonitrile
CID 312733
2-(1-Thiophen-2-YL-ethylidene)-malononitrile
CID 263650
(E)-3-(5-butylthiophen-2-yl)-2-cyanoprop-2-enethioamide
CID 2168379
Stk519550
CID 679427
[(5-Methyl-2-thienyl)methylene]methane-1,1-dicarbonitrile
CID 3728688
2-Cyano-3-(5-ethyl-2-thienyl)-2-propenethioamide
CID 679436
4,6-diamino-2-(2-thienyl)-2H-thiin-3,5-dicarbonitrile
CID 3933996
(Z)-2-cyano-3-thiophen-2-ylprop-2-enethioamide
CID 679428
2-[(5-Methylsulfanylthiophen-2-yl)methylidene]propanedinitrile
CID 2740389
[(3-Methylthiophen-2-yl)methylidene]propanedinitrile
CID 710092

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enethioamide?
The IUPAC name of (Z)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enethioamide (CID 679430) is (Z)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enethioamide.
What is the SMILES notation for (Z)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enethioamide?
The canonical SMILES for (Z)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enethioamide is Cc1ccc(/C=C(/C#N)C(N)=S)s1.
What is the InChIKey of (Z)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enethioamide?
The InChIKey is KLYBECOZYYCTCC-DAXSKMNVSA-N. The full InChI is InChI=1S/C9H8N2S2/c1-6-2-3-8(13-6)4-7(5-10)9(11)12/h2-4H,1H3,(H2,11,12)/b7-4-.
What are the key properties of (Z)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enethioamide?
(Z)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enethioamide has a molecular weight of 208.31 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enethioamide is sourced from PubChem (CID 679430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).