2-amino-4-[(E)-but-1-enyl]-6-sulfanylidene-1H-pyridine-3-carbonitrile

C10H11N3S — CID 70915048

IUPAC2-amino-4-[(E)-but-1-enyl]-6-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCC/C=C/c1cc(=S)[nH]c(N)c1C#N
InChIInChI=1S/C10H11N3S/c1-2-3-4-7-5-9(14)13-10(12)8(7)6-11/h3-5H,2H2,1H3,(H3,12,13,14)/b4-3+
InChIKeyGMIBKKHUGLGVIX-ONEGZZNKSA-N
MW205.29 g/mol
LogP2.62
Rot. Bonds2

About 2-amino-4-[(E)-but-1-enyl]-6-sulfanylidene-1H-pyridine-3-carbonitrile

2-amino-4-[(E)-but-1-enyl]-6-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 70915048) has the molecular formula C10H11N3S and a molecular weight of 205.29 g/mol. Its IUPAC name is 2-amino-4-[(E)-but-1-enyl]-6-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[(E)-but-1-enyl]-6-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID70915048
Molecular FormulaC10H11N3S
Molecular Weight205.29 g/mol
Exact Mass205.07
IUPAC Name2-amino-4-[(E)-but-1-enyl]-6-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCC/C=C/c1cc(=S)[nH]c(N)c1C#N
InChIInChI=1S/C10H11N3S/c1-2-3-4-7-5-9(14)13-10(12)8(7)6-11/h3-5H,2H2,1H3,(H3,12,13,14)/b4-3+
InChIKeyGMIBKKHUGLGVIX-ONEGZZNKSA-N
XLogP2.62
TPSA65.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.29
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(E)-but-1-enyl]-6-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-[(E)-but-1-enyl]-6-sulfanylidene-1H-pyridine-3-carbonitrile (CID 70915048) is 2-amino-4-[(E)-but-1-enyl]-6-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[(E)-but-1-enyl]-6-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-[(E)-but-1-enyl]-6-sulfanylidene-1H-pyridine-3-carbonitrile is CC/C=C/c1cc(=S)[nH]c(N)c1C#N.
What is the InChIKey of 2-amino-4-[(E)-but-1-enyl]-6-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is GMIBKKHUGLGVIX-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H11N3S/c1-2-3-4-7-5-9(14)13-10(12)8(7)6-11/h3-5H,2H2,1H3,(H3,12,13,14)/b4-3+.
What are the key properties of 2-amino-4-[(E)-but-1-enyl]-6-sulfanylidene-1H-pyridine-3-carbonitrile?
2-amino-4-[(E)-but-1-enyl]-6-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 205.29 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(E)-but-1-enyl]-6-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 70915048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).