sodium 1-methyl-3,4-dihydro-1H-isoquinoline-2-carbodithioate

C11H12NNaS2 — CID 71677706

IUPACsodium 1-methyl-3,4-dihydro-1H-isoquinoline-2-carbodithioate
SMILESCC1c2ccccc2CCN1C(=S)[S-].[Na+]
InChIInChI=1S/C11H13NS2.Na/c1-8-10-5-3-2-4-9(10)6-7-12(8)11(13)14;/h2-5,8H,6-7H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyJSCINIVPEBDUSG-UHFFFAOYSA-M
MW245.35 g/mol
LogP-0.56
Rot. Bonds

About sodium 1-methyl-3,4-dihydro-1H-isoquinoline-2-carbodithioate

sodium 1-methyl-3,4-dihydro-1H-isoquinoline-2-carbodithioate (PubChem CID 71677706) has the molecular formula C11H12NNaS2 and a molecular weight of 245.35 g/mol. Its IUPAC name is sodium 1-methyl-3,4-dihydro-1H-isoquinoline-2-carbodithioate.

Molecular Properties

Compound Namesodium 1-methyl-3,4-dihydro-1H-isoquinoline-2-carbodithioate
PubChem CID71677706
Molecular FormulaC11H12NNaS2
Molecular Weight245.35 g/mol
Exact Mass245.03
IUPAC Namesodium 1-methyl-3,4-dihydro-1H-isoquinoline-2-carbodithioate
SMILESCC1c2ccccc2CCN1C(=S)[S-].[Na+]
InChIInChI=1S/C11H13NS2.Na/c1-8-10-5-3-2-4-9(10)6-7-12(8)11(13)14;/h2-5,8H,6-7H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyJSCINIVPEBDUSG-UHFFFAOYSA-M
XLogP-0.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(1R)-2-hydroxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 14951933
1-methyl-3,4-dihydro-1H-isoquinolin-2-amine
CID 23043046
[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanol
CID 139381518
furan-2-yl-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42710493
furan-3-yl-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 53194905
1-azabicyclo[2.2.2]octan-4-yl 1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 54473596
(3,4-dimethylphenyl)-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 59934246
(1S)-N-(2-bromophenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121272981
[4-(aminomethyl)phenyl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119320591
2-amino-3-methoxy-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride
CID 120993108
(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)carbamic acid
CID 54262288
(1S)-2-(3,5-dimethylphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline
CID 175310429

Frequently Asked Questions

What is the IUPAC name of sodium 1-methyl-3,4-dihydro-1H-isoquinoline-2-carbodithioate?
The IUPAC name of sodium 1-methyl-3,4-dihydro-1H-isoquinoline-2-carbodithioate (CID 71677706) is sodium 1-methyl-3,4-dihydro-1H-isoquinoline-2-carbodithioate.
What is the SMILES notation for sodium 1-methyl-3,4-dihydro-1H-isoquinoline-2-carbodithioate?
The canonical SMILES for sodium 1-methyl-3,4-dihydro-1H-isoquinoline-2-carbodithioate is CC1c2ccccc2CCN1C(=S)[S-].[Na+].
What is the InChIKey of sodium 1-methyl-3,4-dihydro-1H-isoquinoline-2-carbodithioate?
The InChIKey is JSCINIVPEBDUSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13NS2.Na/c1-8-10-5-3-2-4-9(10)6-7-12(8)11(13)14;/h2-5,8H,6-7H2,1H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 1-methyl-3,4-dihydro-1H-isoquinoline-2-carbodithioate?
sodium 1-methyl-3,4-dihydro-1H-isoquinoline-2-carbodithioate has a molecular weight of 245.35 g/mol, XLogP of -0.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-methyl-3,4-dihydro-1H-isoquinoline-2-carbodithioate is sourced from PubChem (CID 71677706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).