1-butyl-3-isothiocyanato-5,6-dimethylpyridin-2-one

C12H16N2OS — CID 163526656

IUPAC1-butyl-3-isothiocyanato-5,6-dimethylpyridin-2-one
SMILESCCCCn1c(C)c(C)cc(N=C=S)c1=O
InChIInChI=1S/C12H16N2OS/c1-4-5-6-14-10(3)9(2)7-11(12(14)15)13-8-16/h7H,4-6H2,1-3H3
InChIKeyDPIYDOXDHQNYRF-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.00
Rot. Bonds4

About 1-butyl-3-isothiocyanato-5,6-dimethylpyridin-2-one

1-butyl-3-isothiocyanato-5,6-dimethylpyridin-2-one (PubChem CID 163526656) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 1-butyl-3-isothiocyanato-5,6-dimethylpyridin-2-one.

Molecular Properties

Compound Name1-butyl-3-isothiocyanato-5,6-dimethylpyridin-2-one
PubChem CID163526656
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name1-butyl-3-isothiocyanato-5,6-dimethylpyridin-2-one
SMILESCCCCn1c(C)c(C)cc(N=C=S)c1=O
InChIInChI=1S/C12H16N2OS/c1-4-5-6-14-10(3)9(2)7-11(12(14)15)13-8-16/h7H,4-6H2,1-3H3
InChIKeyDPIYDOXDHQNYRF-UHFFFAOYSA-N
XLogP3.00
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-Isothiocyanato-1-propan-2-yl-5-(trifluoromethyl)pyridin-2-one
CID 164558654
3-Amino-1-butyl-5,6-dimethyl-2-pyridone
CID 22266463
1-Ethyl-3-isocyano-5,6-dimethylpyridin-2-one
CID 23587855
Ethane;4-ethenyl-1-methyl-5-(methylideneamino)-2,3-dihydropyridin-6-one
CID 145416260
(2Z,4E)-2-[ethyl(methyl)amino]-4-methylhepta-2,4,6-trienoyl isothiocyanate
CID 166646887
(2Z,4Z)-4-methyl-2-(methylideneamino)-1-(4-prop-1-en-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one;propane
CID 171811580
1-ethyl-5-(methylideneamino)-4-[(Z)-prop-1-enyl]-2,3-dihydropyridin-6-one
CID 174246681
3-Amino-1-butyl-4,6-dimethylpyridin-2-one
CID 82466696
3-Amino-1-butyl-6-tert-butylpyridin-2-one
CID 82466740
3-amino-1-butyl-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
CID 82466783
3-amino-1-butyl-6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
CID 82466799
4-Ethenyl-1-methyl-5-(methylideneamino)-2,3-dihydropyridin-6-one
CID 145416261

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-isothiocyanato-5,6-dimethylpyridin-2-one?
The IUPAC name of 1-butyl-3-isothiocyanato-5,6-dimethylpyridin-2-one (CID 163526656) is 1-butyl-3-isothiocyanato-5,6-dimethylpyridin-2-one.
What is the SMILES notation for 1-butyl-3-isothiocyanato-5,6-dimethylpyridin-2-one?
The canonical SMILES for 1-butyl-3-isothiocyanato-5,6-dimethylpyridin-2-one is CCCCn1c(C)c(C)cc(N=C=S)c1=O.
What is the InChIKey of 1-butyl-3-isothiocyanato-5,6-dimethylpyridin-2-one?
The InChIKey is DPIYDOXDHQNYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-4-5-6-14-10(3)9(2)7-11(12(14)15)13-8-16/h7H,4-6H2,1-3H3.
What are the key properties of 1-butyl-3-isothiocyanato-5,6-dimethylpyridin-2-one?
1-butyl-3-isothiocyanato-5,6-dimethylpyridin-2-one has a molecular weight of 236.34 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-isothiocyanato-5,6-dimethylpyridin-2-one is sourced from PubChem (CID 163526656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).