dimethyl(1,2,3,4-tetrahydroisoquinolin-7-ylmethylidene)-λ4-sulfane

C12H17NS — CID 145392798

IUPACdimethyl(1,2,3,4-tetrahydroisoquinolin-7-ylmethylidene)-λ4-sulfane
SMILESCS(C)=Cc1ccc2c(c1)CNCC2
InChIInChI=1S/C12H17NS/c1-14(2)9-10-3-4-11-5-6-13-8-12(11)7-10/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyGOAZAIHPDKMINT-UHFFFAOYSA-N
MW207.34 g/mol
LogP2.01
Rot. Bonds1

About dimethyl(1,2,3,4-tetrahydroisoquinolin-7-ylmethylidene)-λ4-sulfane

dimethyl(1,2,3,4-tetrahydroisoquinolin-7-ylmethylidene)-λ4-sulfane (PubChem CID 145392798) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is dimethyl(1,2,3,4-tetrahydroisoquinolin-7-ylmethylidene)-λ4-sulfane.

Molecular Properties

Compound Namedimethyl(1,2,3,4-tetrahydroisoquinolin-7-ylmethylidene)-λ4-sulfane
PubChem CID145392798
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Namedimethyl(1,2,3,4-tetrahydroisoquinolin-7-ylmethylidene)-λ4-sulfane
SMILESCS(C)=Cc1ccc2c(c1)CNCC2
InChIInChI=1S/C12H17NS/c1-14(2)9-10-3-4-11-5-6-13-8-12(11)7-10/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyGOAZAIHPDKMINT-UHFFFAOYSA-N
XLogP2.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-en-1-ol
CID 169453485
3-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-enoic acid
CID 169460589
(NE)-N-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylidene)hydroxylamine
CID 119083202
7-bromo-1,2,3,4-tetrahydroisoquinoline
CID 10729255
7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline
CID 10154309
1,2,3,4-tetrahydroisoquinoline-7-thiol;hydrochloride
CID 23336523
ethane;7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 143868283
bis(1,2,3,4-tetrahydroisoquinoline);dihydrobromide
CID 173168768
7-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline
CID 70295509
7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline
CID 23336575
(E)-1-(2,3-dihydro-1H-indol-5-yl)-N-[(E)-2,3-dihydro-1H-isoindol-5-ylmethylideneamino]methanimine
CID 164880522
1,2,3,4-tetrahydroisoquinolin-6-amine;dihydrobromide
CID 91982951

Frequently Asked Questions

What is the IUPAC name of dimethyl(1,2,3,4-tetrahydroisoquinolin-7-ylmethylidene)-λ4-sulfane?
The IUPAC name of dimethyl(1,2,3,4-tetrahydroisoquinolin-7-ylmethylidene)-λ4-sulfane (CID 145392798) is dimethyl(1,2,3,4-tetrahydroisoquinolin-7-ylmethylidene)-λ4-sulfane.
What is the SMILES notation for dimethyl(1,2,3,4-tetrahydroisoquinolin-7-ylmethylidene)-λ4-sulfane?
The canonical SMILES for dimethyl(1,2,3,4-tetrahydroisoquinolin-7-ylmethylidene)-λ4-sulfane is CS(C)=Cc1ccc2c(c1)CNCC2.
What is the InChIKey of dimethyl(1,2,3,4-tetrahydroisoquinolin-7-ylmethylidene)-λ4-sulfane?
The InChIKey is GOAZAIHPDKMINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-14(2)9-10-3-4-11-5-6-13-8-12(11)7-10/h3-4,7,9,13H,5-6,8H2,1-2H3.
What are the key properties of dimethyl(1,2,3,4-tetrahydroisoquinolin-7-ylmethylidene)-λ4-sulfane?
dimethyl(1,2,3,4-tetrahydroisoquinolin-7-ylmethylidene)-λ4-sulfane has a molecular weight of 207.34 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(1,2,3,4-tetrahydroisoquinolin-7-ylmethylidene)-λ4-sulfane is sourced from PubChem (CID 145392798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).