(1-methyl-2H-pyridin-2-yl) thiocyanate

C7H8N2S — CID 141268889

IUPAC(1-methyl-2H-pyridin-2-yl) thiocyanate
SMILESCN1C=CC=CC1SC#N
InChIInChI=1S/C7H8N2S/c1-9-5-3-2-4-7(9)10-6-8/h2-5,7H,1H3
InChIKeyINEBXSMZTSMQMI-UHFFFAOYSA-N
MW152.22 g/mol
LogP1.54
Rot. Bonds1

About (1-methyl-2H-pyridin-2-yl) thiocyanate

(1-methyl-2H-pyridin-2-yl) thiocyanate (PubChem CID 141268889) has the molecular formula C7H8N2S and a molecular weight of 152.22 g/mol. Its IUPAC name is (1-methyl-2H-pyridin-2-yl) thiocyanate.

Molecular Properties

Compound Name(1-methyl-2H-pyridin-2-yl) thiocyanate
PubChem CID141268889
Molecular FormulaC7H8N2S
Molecular Weight152.22 g/mol
Exact Mass152.04
IUPAC Name(1-methyl-2H-pyridin-2-yl) thiocyanate
SMILESCN1C=CC=CC1SC#N
InChIInChI=1S/C7H8N2S/c1-9-5-3-2-4-7(9)10-6-8/h2-5,7H,1H3
InChIKeyINEBXSMZTSMQMI-UHFFFAOYSA-N
XLogP1.54
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-methylsulfanyl-2H-pyridine
CID 421290
1-methyl-4-methylsulfanyl-2H-pyridine
CID 21649029
4-ethylsulfanyl-1,1-dimethyl-2H-pyridin-1-ium
CID 53727580
8aH-[1,3]thiazolo[3,2-a]pyridine
CID 57187348
1-(pentylsulfanylmethyl)-2H-pyridine
CID 67904237
3-Methyl-2,6-dihydro-1,3-thiazine
CID 89789622
1-methyl-6-methylsulfanyl-2H-pyridine
CID 138478309
(1-butyl-2H-pyridin-2-yl) thiocyanate
CID 141268890
(1-ethyl-2H-pyridin-2-yl) thiocyanate
CID 141268891
(1-ethenyl-2H-pyridin-2-yl) thiocyanate
CID 176904663
2-methylsulfanyl-1-propan-2-yl-2H-pyridine
CID 21040419
2,6-Dihydropyrido[2,1-b][1,3]thiazine
CID 85976176

Frequently Asked Questions

What is the IUPAC name of (1-methyl-2H-pyridin-2-yl) thiocyanate?
The IUPAC name of (1-methyl-2H-pyridin-2-yl) thiocyanate (CID 141268889) is (1-methyl-2H-pyridin-2-yl) thiocyanate.
What is the SMILES notation for (1-methyl-2H-pyridin-2-yl) thiocyanate?
The canonical SMILES for (1-methyl-2H-pyridin-2-yl) thiocyanate is CN1C=CC=CC1SC#N.
What is the InChIKey of (1-methyl-2H-pyridin-2-yl) thiocyanate?
The InChIKey is INEBXSMZTSMQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2S/c1-9-5-3-2-4-7(9)10-6-8/h2-5,7H,1H3.
What are the key properties of (1-methyl-2H-pyridin-2-yl) thiocyanate?
(1-methyl-2H-pyridin-2-yl) thiocyanate has a molecular weight of 152.22 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2H-pyridin-2-yl) thiocyanate is sourced from PubChem (CID 141268889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).