1,2-dihydropyridine-4-carbothialdehyde

C6H7NS — CID 174301007

IUPAC1,2-dihydropyridine-4-carbothialdehyde
SMILESS=CC1=CCNC=C1
InChIInChI=1S/C6H7NS/c8-5-6-1-3-7-4-2-6/h1-3,5,7H,4H2
InChIKeyCXRZMOLTERHCMH-UHFFFAOYSA-N
MW125.20 g/mol
LogP1.03
Rot. Bonds1

About 1,2-dihydropyridine-4-carbothialdehyde

1,2-dihydropyridine-4-carbothialdehyde (PubChem CID 174301007) has the molecular formula C6H7NS and a molecular weight of 125.20 g/mol. Its IUPAC name is 1,2-dihydropyridine-4-carbothialdehyde.

Molecular Properties

Compound Name1,2-dihydropyridine-4-carbothialdehyde
PubChem CID174301007
Molecular FormulaC6H7NS
Molecular Weight125.20 g/mol
Exact Mass125.03
IUPAC Name1,2-dihydropyridine-4-carbothialdehyde
SMILESS=CC1=CCNC=C1
InChIInChI=1S/C6H7NS/c8-5-6-1-3-7-4-2-6/h1-3,5,7H,4H2
InChIKeyCXRZMOLTERHCMH-UHFFFAOYSA-N
XLogP1.03
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 ≤ 51.03
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 1,2-dihydropyridine-4-carbothialdehyde?
The IUPAC name of 1,2-dihydropyridine-4-carbothialdehyde (CID 174301007) is 1,2-dihydropyridine-4-carbothialdehyde.
What is the SMILES notation for 1,2-dihydropyridine-4-carbothialdehyde?
The canonical SMILES for 1,2-dihydropyridine-4-carbothialdehyde is S=CC1=CCNC=C1.
What is the InChIKey of 1,2-dihydropyridine-4-carbothialdehyde?
The InChIKey is CXRZMOLTERHCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NS/c8-5-6-1-3-7-4-2-6/h1-3,5,7H,4H2.
What are the key properties of 1,2-dihydropyridine-4-carbothialdehyde?
1,2-dihydropyridine-4-carbothialdehyde has a molecular weight of 125.20 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydropyridine-4-carbothialdehyde is sourced from PubChem (CID 174301007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).