(Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enethioamide

C9H7BrN2S2 — CID 679442

IUPAC(Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enethioamide
SMILESCc1sc(/C=C(/C#N)C(N)=S)cc1Br
InChIInChI=1S/C9H7BrN2S2/c1-5-8(10)3-7(14-5)2-6(4-11)9(12)13/h2-3H,1H3,(H2,12,13)/b6-2-
InChIKeyJMYHCKCYWFOWNK-KXFIGUGUSA-N
MW287.21 g/mol
LogP3.01
Rot. Bonds2

About (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enethioamide

(Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enethioamide (PubChem CID 679442) has the molecular formula C9H7BrN2S2 and a molecular weight of 287.21 g/mol. Its IUPAC name is (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enethioamide.

Molecular Properties

Compound Name(Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enethioamide
PubChem CID679442
Molecular FormulaC9H7BrN2S2
Molecular Weight287.21 g/mol
Exact Mass285.92
IUPAC Name(Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enethioamide
SMILESCc1sc(/C=C(/C#N)C(N)=S)cc1Br
InChIInChI=1S/C9H7BrN2S2/c1-5-8(10)3-7(14-5)2-6(4-11)9(12)13/h2-3H,1H3,(H2,12,13)/b6-2-
InChIKeyJMYHCKCYWFOWNK-KXFIGUGUSA-N
XLogP3.01
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enethioamide?
The IUPAC name of (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enethioamide (CID 679442) is (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enethioamide.
What is the SMILES notation for (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enethioamide?
The canonical SMILES for (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enethioamide is Cc1sc(/C=C(/C#N)C(N)=S)cc1Br.
What is the InChIKey of (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enethioamide?
The InChIKey is JMYHCKCYWFOWNK-KXFIGUGUSA-N. The full InChI is InChI=1S/C9H7BrN2S2/c1-5-8(10)3-7(14-5)2-6(4-11)9(12)13/h2-3H,1H3,(H2,12,13)/b6-2-.
What are the key properties of (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enethioamide?
(Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enethioamide has a molecular weight of 287.21 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enethioamide is sourced from PubChem (CID 679442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).