1-butyl-3-methyl-2H-pyridine;thiocyanic acid

C11H18N2S — CID 174709864

IUPAC1-butyl-3-methyl-2H-pyridine;thiocyanic acid
SMILESCCCCN1C=CC=C(C)C1.N#CS
InChIInChI=1S/C10H17N.CHNS/c1-3-4-7-11-8-5-6-10(2)9-11;2-1-3/h5-6,8H,3-4,7,9H2,1-2H3;3H
InChIKeyZUODOBJKMSEZGV-UHFFFAOYSA-N
MW210.35 g/mol
LogP2.96
Rot. Bonds3

About 1-butyl-3-methyl-2H-pyridine;thiocyanic acid

1-butyl-3-methyl-2H-pyridine;thiocyanic acid (PubChem CID 174709864) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is 1-butyl-3-methyl-2H-pyridine;thiocyanic acid.

Molecular Properties

Compound Name1-butyl-3-methyl-2H-pyridine;thiocyanic acid
PubChem CID174709864
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Name1-butyl-3-methyl-2H-pyridine;thiocyanic acid
SMILESCCCCN1C=CC=C(C)C1.N#CS
InChIInChI=1S/C10H17N.CHNS/c1-3-4-7-11-8-5-6-10(2)9-11;2-1-3/h5-6,8H,3-4,7,9H2,1-2H3;3H
InChIKeyZUODOBJKMSEZGV-UHFFFAOYSA-N
XLogP2.96
TPSA27.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-decyl-3-methyl-2H-pyridine
CID 141124011
CID 174586878
CID 174586878
1-hexyl-3-methyl-2H-pyridine;trifluoromethanesulfonic acid
CID 174688391
1-ethyl-3-methyl-2H-pyridine;hydrochloride
CID 172849708
1-butyl-2H-pyridine-3-carboxylic acid;hydrobromide
CID 172823274
3-methyl-1-propyl-2H-pyridine;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
CID 175789295
3-methyl-1-(2-methylpropyl)-2H-pyridine;hydrobromide
CID 174771844
N-(1-butyl-2H-pyridin-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 156587771
1-butyl-2H-pyridine;hydrochloride
CID 141072734
N'-(1-dodecyl-2H-pyridin-3-yl)oxamide
CID 175429462
1,3-dibutyl-2H-imidazole;hydrobromide
CID 170561230
aluminum;1-butyl-2H-pyridine;trichloride
CID 175194807

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyl-2H-pyridine;thiocyanic acid?
The IUPAC name of 1-butyl-3-methyl-2H-pyridine;thiocyanic acid (CID 174709864) is 1-butyl-3-methyl-2H-pyridine;thiocyanic acid.
What is the SMILES notation for 1-butyl-3-methyl-2H-pyridine;thiocyanic acid?
The canonical SMILES for 1-butyl-3-methyl-2H-pyridine;thiocyanic acid is CCCCN1C=CC=C(C)C1.N#CS.
What is the InChIKey of 1-butyl-3-methyl-2H-pyridine;thiocyanic acid?
The InChIKey is ZUODOBJKMSEZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N.CHNS/c1-3-4-7-11-8-5-6-10(2)9-11;2-1-3/h5-6,8H,3-4,7,9H2,1-2H3;3H.
What are the key properties of 1-butyl-3-methyl-2H-pyridine;thiocyanic acid?
1-butyl-3-methyl-2H-pyridine;thiocyanic acid has a molecular weight of 210.35 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-2H-pyridine;thiocyanic acid is sourced from PubChem (CID 174709864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).