(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enethioamide

C8H5BrN2S2 — CID 678541

IUPAC(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enethioamide
SMILESN#C/C(=C\c1ccc(Br)s1)C(N)=S
InChIInChI=1S/C8H5BrN2S2/c9-7-2-1-6(13-7)3-5(4-10)8(11)12/h1-3H,(H2,11,12)/b5-3+
InChIKeyFTABXKRCXDQGJP-HWKANZROSA-N
MW273.18 g/mol
LogP2.70
Rot. Bonds2

About (E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enethioamide

(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enethioamide (PubChem CID 678541) has the molecular formula C8H5BrN2S2 and a molecular weight of 273.18 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enethioamide
PubChem CID678541
Molecular FormulaC8H5BrN2S2
Molecular Weight273.18 g/mol
Exact Mass271.91
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enethioamide
SMILESN#C/C(=C\c1ccc(Br)s1)C(N)=S
InChIInChI=1S/C8H5BrN2S2/c9-7-2-1-6(13-7)3-5(4-10)8(11)12/h1-3H,(H2,11,12)/b5-3+
InChIKeyFTABXKRCXDQGJP-HWKANZROSA-N
XLogP2.70
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.18
LogP ≤ 52.70
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 (E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enethioamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enethioamide (CID 678541) is (E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enethioamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enethioamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enethioamide is N#C/C(=C\c1ccc(Br)s1)C(N)=S.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enethioamide?
The InChIKey is FTABXKRCXDQGJP-HWKANZROSA-N. The full InChI is InChI=1S/C8H5BrN2S2/c9-7-2-1-6(13-7)3-5(4-10)8(11)12/h1-3H,(H2,11,12)/b5-3+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enethioamide?
(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enethioamide has a molecular weight of 273.18 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enethioamide is sourced from PubChem (CID 678541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).