3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-cyanoprop-2-enethioamide

C12H7BrN2S3 — CID 123556513

IUPAC3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-cyanoprop-2-enethioamide
SMILESN#CC(=Cc1ccc(-c2ccc(Br)s2)s1)C(N)=S
InChIInChI=1S/C12H7BrN2S3/c13-11-4-3-10(18-11)9-2-1-8(17-9)5-7(6-14)12(15)16/h1-5H,(H2,15,16)
InChIKeyNEXVJGAFYFEQGW-UHFFFAOYSA-N
MW355.31 g/mol
LogP4.43
Rot. Bonds3

About 3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-cyanoprop-2-enethioamide

3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-cyanoprop-2-enethioamide (PubChem CID 123556513) has the molecular formula C12H7BrN2S3 and a molecular weight of 355.31 g/mol. Its IUPAC name is 3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-cyanoprop-2-enethioamide.

Molecular Properties

Compound Name3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-cyanoprop-2-enethioamide
PubChem CID123556513
Molecular FormulaC12H7BrN2S3
Molecular Weight355.31 g/mol
Exact Mass353.90
IUPAC Name3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-cyanoprop-2-enethioamide
SMILESN#CC(=Cc1ccc(-c2ccc(Br)s2)s1)C(N)=S
InChIInChI=1S/C12H7BrN2S3/c13-11-4-3-10(18-11)9-2-1-8(17-9)5-7(6-14)12(15)16/h1-5H,(H2,15,16)
InChIKeyNEXVJGAFYFEQGW-UHFFFAOYSA-N
XLogP4.43
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid
CID 4596279
(Z)-2-cyano-3-thiophen-2-ylprop-2-enethioamide
CID 679428
(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 33394644
(Z)-2-cyano-3-phenylprop-2-enethioamide
CID 1487476
2-[[5-[5-(aminomethyl)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 170943915
(E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 102471258
(Z)-3-(5-bromothiophen-2-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 2688615
(E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
CID 18274571
2-cyano-3-(4-cyanophenyl)prop-2-enethioamide
CID 3453601
(E)-3-[5-[8-(5-bromothiophen-2-yl)-2,3-dihexylquinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 175059217
2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enethioamide
CID 3252114
2-cyano-3-[4-[hydroxy(oxido)amino]phenyl]prop-2-enethioamide
CID 163117930

Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-cyanoprop-2-enethioamide?
The IUPAC name of 3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-cyanoprop-2-enethioamide (CID 123556513) is 3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-cyanoprop-2-enethioamide.
What is the SMILES notation for 3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-cyanoprop-2-enethioamide?
The canonical SMILES for 3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-cyanoprop-2-enethioamide is N#CC(=Cc1ccc(-c2ccc(Br)s2)s1)C(N)=S.
What is the InChIKey of 3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-cyanoprop-2-enethioamide?
The InChIKey is NEXVJGAFYFEQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2S3/c13-11-4-3-10(18-11)9-2-1-8(17-9)5-7(6-14)12(15)16/h1-5H,(H2,15,16).
What are the key properties of 3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-cyanoprop-2-enethioamide?
3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-cyanoprop-2-enethioamide has a molecular weight of 355.31 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-cyanoprop-2-enethioamide is sourced from PubChem (CID 123556513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).