(E)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enethioamide

C9H9N3S — CID 679336

IUPAC(E)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enethioamide
SMILESCn1cccc1/C=C(\C#N)C(N)=S
InChIInChI=1S/C9H9N3S/c1-12-4-2-3-8(12)5-7(6-10)9(11)13/h2-5H,1H3,(H2,11,13)/b7-5+
InChIKeyJONKKSIPODCYGA-FNORWQNLSA-N
MW191.26 g/mol
LogP1.22
Rot. Bonds2

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

(E)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enethioamide (PubChem CID 679336) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is (E)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enethioamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enethioamide
PubChem CID679336
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name(E)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enethioamide
SMILESCn1cccc1/C=C(\C#N)C(N)=S
InChIInChI=1S/C9H9N3S/c1-12-4-2-3-8(12)5-7(6-10)9(11)13/h2-5H,1H3,(H2,11,13)/b7-5+
InChIKeyJONKKSIPODCYGA-FNORWQNLSA-N
XLogP1.22
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 51.22
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)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enethioamide?
The IUPAC name of (E)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enethioamide (CID 679336) is (E)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enethioamide.
What is the SMILES notation for (E)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enethioamide?
The canonical SMILES for (E)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enethioamide is Cn1cccc1/C=C(\C#N)C(N)=S.
What is the InChIKey of (E)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enethioamide?
The InChIKey is JONKKSIPODCYGA-FNORWQNLSA-N. The full InChI is InChI=1S/C9H9N3S/c1-12-4-2-3-8(12)5-7(6-10)9(11)13/h2-5H,1H3,(H2,11,13)/b7-5+.
What are the key properties of (E)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enethioamide?
(E)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enethioamide has a molecular weight of 191.26 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enethioamide is sourced from PubChem (CID 679336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).