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

C8H7N3S — CID 2443006

IUPAC(Z)-2-cyano-3-(1H-pyrrol-3-yl)prop-2-enethioamide
SMILESN#C/C(=C/c1cc[nH]c1)C(N)=S
InChIInChI=1S/C8H7N3S/c9-4-7(8(10)12)3-6-1-2-11-5-6/h1-3,5,11H,(H2,10,12)/b7-3-
InChIKeyVGBUSGWFOKRCBU-CLTKARDFSA-N
MW177.23 g/mol
LogP1.21
Rot. Bonds2

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

(Z)-2-cyano-3-(1H-pyrrol-3-yl)prop-2-enethioamide (PubChem CID 2443006) has the molecular formula C8H7N3S and a molecular weight of 177.23 g/mol. Its IUPAC name is (Z)-2-cyano-3-(1H-pyrrol-3-yl)prop-2-enethioamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(1H-pyrrol-3-yl)prop-2-enethioamide
PubChem CID2443006
Molecular FormulaC8H7N3S
Molecular Weight177.23 g/mol
Exact Mass177.04
IUPAC Name(Z)-2-cyano-3-(1H-pyrrol-3-yl)prop-2-enethioamide
SMILESN#C/C(=C/c1cc[nH]c1)C(N)=S
InChIInChI=1S/C8H7N3S/c9-4-7(8(10)12)3-6-1-2-11-5-6/h1-3,5,11H,(H2,10,12)/b7-3-
InChIKeyVGBUSGWFOKRCBU-CLTKARDFSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(1H-pyrrol-3-yl)prop-2-enethioamide?
The IUPAC name of (Z)-2-cyano-3-(1H-pyrrol-3-yl)prop-2-enethioamide (CID 2443006) is (Z)-2-cyano-3-(1H-pyrrol-3-yl)prop-2-enethioamide.
What is the SMILES notation for (Z)-2-cyano-3-(1H-pyrrol-3-yl)prop-2-enethioamide?
The canonical SMILES for (Z)-2-cyano-3-(1H-pyrrol-3-yl)prop-2-enethioamide is N#C/C(=C/c1cc[nH]c1)C(N)=S.
What is the InChIKey of (Z)-2-cyano-3-(1H-pyrrol-3-yl)prop-2-enethioamide?
The InChIKey is VGBUSGWFOKRCBU-CLTKARDFSA-N. The full InChI is InChI=1S/C8H7N3S/c9-4-7(8(10)12)3-6-1-2-11-5-6/h1-3,5,11H,(H2,10,12)/b7-3-.
What are the key properties of (Z)-2-cyano-3-(1H-pyrrol-3-yl)prop-2-enethioamide?
(Z)-2-cyano-3-(1H-pyrrol-3-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 (Z)-2-cyano-3-(1H-pyrrol-3-yl)prop-2-enethioamide is sourced from PubChem (CID 2443006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).