(E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enethioamide

C8H7N3S — CID 24650034

IUPAC(E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enethioamide
SMILESN#C/C(=C\c1ccc[nH]1)C(N)=S
InChIInChI=1S/C8H7N3S/c9-5-6(8(10)12)4-7-2-1-3-11-7/h1-4,11H,(H2,10,12)/b6-4+
InChIKeyFRDNEMBFORGIQH-GQCTYLIASA-N
MW177.23 g/mol
LogP1.21
Rot. Bonds2

About (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enethioamide

(E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enethioamide (PubChem CID 24650034) has the molecular formula C8H7N3S and a molecular weight of 177.23 g/mol. Its IUPAC name is (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enethioamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enethioamide
PubChem CID24650034
Molecular FormulaC8H7N3S
Molecular Weight177.23 g/mol
Exact Mass177.04
IUPAC Name(E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enethioamide
SMILESN#C/C(=C\c1ccc[nH]1)C(N)=S
InChIInChI=1S/C8H7N3S/c9-5-6(8(10)12)4-7-2-1-3-11-7/h1-4,11H,(H2,10,12)/b6-4+
InChIKeyFRDNEMBFORGIQH-GQCTYLIASA-N
XLogP1.21
TPSA65.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enethioamide?
The IUPAC name of (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enethioamide (CID 24650034) is (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enethioamide.
What is the SMILES notation for (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enethioamide?
The canonical SMILES for (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enethioamide is N#C/C(=C\c1ccc[nH]1)C(N)=S.
What is the InChIKey of (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enethioamide?
The InChIKey is FRDNEMBFORGIQH-GQCTYLIASA-N. The full InChI is InChI=1S/C8H7N3S/c9-5-6(8(10)12)4-7-2-1-3-11-7/h1-4,11H,(H2,10,12)/b6-4+.
What are the key properties of (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enethioamide?
(E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enethioamide has a molecular weight of 177.23 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enethioamide is sourced from PubChem (CID 24650034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).