1,4-dihydropyridine-3-carbothialdehyde

C6H7NS — CID 166719225

IUPAC1,4-dihydropyridine-3-carbothialdehyde
SMILESS=CC1=CNC=CC1
InChIInChI=1S/C6H7NS/c8-5-6-2-1-3-7-4-6/h1,3-5,7H,2H2
InChIKeyQPNBRGCROVXXCS-UHFFFAOYSA-N
MW125.20 g/mol
LogP1.38
Rot. Bonds1

About 1,4-dihydropyridine-3-carbothialdehyde

1,4-dihydropyridine-3-carbothialdehyde (PubChem CID 166719225) has the molecular formula C6H7NS and a molecular weight of 125.20 g/mol. Its IUPAC name is 1,4-dihydropyridine-3-carbothialdehyde.

Molecular Properties

Compound Name1,4-dihydropyridine-3-carbothialdehyde
PubChem CID166719225
Molecular FormulaC6H7NS
Molecular Weight125.20 g/mol
Exact Mass125.03
IUPAC Name1,4-dihydropyridine-3-carbothialdehyde
SMILESS=CC1=CNC=CC1
InChIInChI=1S/C6H7NS/c8-5-6-2-1-3-7-4-6/h1,3-5,7H,2H2
InChIKeyQPNBRGCROVXXCS-UHFFFAOYSA-N
XLogP1.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.20
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dihydropyridine-3-carbothialdehyde?
The IUPAC name of 1,4-dihydropyridine-3-carbothialdehyde (CID 166719225) is 1,4-dihydropyridine-3-carbothialdehyde.
What is the SMILES notation for 1,4-dihydropyridine-3-carbothialdehyde?
The canonical SMILES for 1,4-dihydropyridine-3-carbothialdehyde is S=CC1=CNC=CC1.
What is the InChIKey of 1,4-dihydropyridine-3-carbothialdehyde?
The InChIKey is QPNBRGCROVXXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NS/c8-5-6-2-1-3-7-4-6/h1,3-5,7H,2H2.
What are the key properties of 1,4-dihydropyridine-3-carbothialdehyde?
1,4-dihydropyridine-3-carbothialdehyde has a molecular weight of 125.20 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydropyridine-3-carbothialdehyde is sourced from PubChem (CID 166719225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).