4-isothiocyanato-8-methylsulfanylquinoline

C11H8N2S2 — CID 135004494

IUPAC4-isothiocyanato-8-methylsulfanylquinoline
SMILESCSc1cccc2c(N=C=S)ccnc12
InChIInChI=1S/C11H8N2S2/c1-15-10-4-2-3-8-9(13-7-14)5-6-12-11(8)10/h2-6H,1H3
InChIKeyDBCYULVUNYKYEH-UHFFFAOYSA-N
MW232.33 g/mol
LogP3.69
Rot. Bonds2

About 4-isothiocyanato-8-methylsulfanylquinoline

4-isothiocyanato-8-methylsulfanylquinoline (PubChem CID 135004494) has the molecular formula C11H8N2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 4-isothiocyanato-8-methylsulfanylquinoline.

Molecular Properties

Compound Name4-isothiocyanato-8-methylsulfanylquinoline
PubChem CID135004494
Molecular FormulaC11H8N2S2
Molecular Weight232.33 g/mol
Exact Mass232.01
IUPAC Name4-isothiocyanato-8-methylsulfanylquinoline
SMILESCSc1cccc2c(N=C=S)ccnc12
InChIInChI=1S/C11H8N2S2/c1-15-10-4-2-3-8-9(13-7-14)5-6-12-11(8)10/h2-6H,1H3
InChIKeyDBCYULVUNYKYEH-UHFFFAOYSA-N
XLogP3.69
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.69
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

8-methylsulfanyl-4-propan-2-ylquinoline
CID 58755572
4-methylsulfanyl-1,5-naphthyridine
CID 12705267
4-methylsulfanylphenanthridine
CID 56651512
4-isothiocyanatonaphthalen-1-ol
CID 20745823
methyl 8-methylsulfanylquinoline-5-carboxylate
CID 14874964
4-isocyanato-8-(2-methoxyphenyl)quinoline
CID 54515236
4-isothiocyanato-6-(trifluoromethyl)quinoline
CID 86239188
8-tert-butylsulfanylquinoline-4-carbonitrile
CID 71042940
4-methylsulfanyl-1H-benzimidazole-2-carbonitrile
CID 130850915
8-hydroxysulfanyl-4-methoxyquinoline
CID 176668017
1-chloro-3-isothiocyanato-2-methoxybenzene
CID 15743773
imino-[8-(trifluoromethyl)quinolin-4-yl]iminoazanium
CID 6334146

Frequently Asked Questions

What is the IUPAC name of 4-isothiocyanato-8-methylsulfanylquinoline?
The IUPAC name of 4-isothiocyanato-8-methylsulfanylquinoline (CID 135004494) is 4-isothiocyanato-8-methylsulfanylquinoline.
What is the SMILES notation for 4-isothiocyanato-8-methylsulfanylquinoline?
The canonical SMILES for 4-isothiocyanato-8-methylsulfanylquinoline is CSc1cccc2c(N=C=S)ccnc12.
What is the InChIKey of 4-isothiocyanato-8-methylsulfanylquinoline?
The InChIKey is DBCYULVUNYKYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2S2/c1-15-10-4-2-3-8-9(13-7-14)5-6-12-11(8)10/h2-6H,1H3.
What are the key properties of 4-isothiocyanato-8-methylsulfanylquinoline?
4-isothiocyanato-8-methylsulfanylquinoline has a molecular weight of 232.33 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanato-8-methylsulfanylquinoline is sourced from PubChem (CID 135004494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).