1-methyl-2-(2-methylprop-2-enyl)-2,5-dihydropyridine-6-thione

C10H15NS — CID 101445624

IUPAC1-methyl-2-(2-methylprop-2-enyl)-2,5-dihydropyridine-6-thione
SMILESC=C(C)CC1C=CCC(=S)N1C
InChIInChI=1S/C10H15NS/c1-8(2)7-9-5-4-6-10(12)11(9)3/h4-5,9H,1,6-7H2,2-3H3
InChIKeyQJQDQMDDKAOPOT-UHFFFAOYSA-N
MW181.30 g/mol
LogP2.54
Rot. Bonds2

About 1-methyl-2-(2-methylprop-2-enyl)-2,5-dihydropyridine-6-thione

1-methyl-2-(2-methylprop-2-enyl)-2,5-dihydropyridine-6-thione (PubChem CID 101445624) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is 1-methyl-2-(2-methylprop-2-enyl)-2,5-dihydropyridine-6-thione.

Molecular Properties

Compound Name1-methyl-2-(2-methylprop-2-enyl)-2,5-dihydropyridine-6-thione
PubChem CID101445624
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name1-methyl-2-(2-methylprop-2-enyl)-2,5-dihydropyridine-6-thione
SMILESC=C(C)CC1C=CCC(=S)N1C
InChIInChI=1S/C10H15NS/c1-8(2)7-9-5-4-6-10(12)11(9)3/h4-5,9H,1,6-7H2,2-3H3
InChIKeyQJQDQMDDKAOPOT-UHFFFAOYSA-N
XLogP2.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methylprop-2-enyl)-2,5-dihydropyridine-6-thione?
The IUPAC name of 1-methyl-2-(2-methylprop-2-enyl)-2,5-dihydropyridine-6-thione (CID 101445624) is 1-methyl-2-(2-methylprop-2-enyl)-2,5-dihydropyridine-6-thione.
What is the SMILES notation for 1-methyl-2-(2-methylprop-2-enyl)-2,5-dihydropyridine-6-thione?
The canonical SMILES for 1-methyl-2-(2-methylprop-2-enyl)-2,5-dihydropyridine-6-thione is C=C(C)CC1C=CCC(=S)N1C.
What is the InChIKey of 1-methyl-2-(2-methylprop-2-enyl)-2,5-dihydropyridine-6-thione?
The InChIKey is QJQDQMDDKAOPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS/c1-8(2)7-9-5-4-6-10(12)11(9)3/h4-5,9H,1,6-7H2,2-3H3.
What are the key properties of 1-methyl-2-(2-methylprop-2-enyl)-2,5-dihydropyridine-6-thione?
1-methyl-2-(2-methylprop-2-enyl)-2,5-dihydropyridine-6-thione has a molecular weight of 181.30 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methylprop-2-enyl)-2,5-dihydropyridine-6-thione is sourced from PubChem (CID 101445624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).