[amino-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methylsulfanyl]methylidene]azanium

C13H18N3S+ — CID 3573237

IUPAC[amino-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methylsulfanyl]methylidene]azanium
SMILESCC1(C)Cc2ccccc2C(=CSC(N)=[NH2+])N1
InChIInChI=1S/C13H17N3S/c1-13(2)7-9-5-3-4-6-10(9)11(16-13)8-17-12(14)15/h3-6,8,16H,7H2,1-2H3,(H3,14,15)/p+1
InChIKeyRKYSHDIYKYNOQB-UHFFFAOYSA-O
MW248.38 g/mol
LogP0.72
Rot. Bonds1

About [amino-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methylsulfanyl]methylidene]azanium

[amino-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methylsulfanyl]methylidene]azanium (PubChem CID 3573237) has the molecular formula C13H18N3S+ and a molecular weight of 248.38 g/mol. Its IUPAC name is [amino-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methylsulfanyl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methylsulfanyl]methylidene]azanium
PubChem CID3573237
Molecular FormulaC13H18N3S+
Molecular Weight248.38 g/mol
Exact Mass248.12
IUPAC Name[amino-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methylsulfanyl]methylidene]azanium
SMILESCC1(C)Cc2ccccc2C(=CSC(N)=[NH2+])N1
InChIInChI=1S/C13H17N3S/c1-13(2)7-9-5-3-4-6-10(9)11(16-13)8-17-12(14)15/h3-6,8,16H,7H2,1-2H3,(H3,14,15)/p+1
InChIKeyRKYSHDIYKYNOQB-UHFFFAOYSA-O
XLogP0.72
TPSA63.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.38
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methylsulfanyl]methylidene]azanium?
The IUPAC name of [amino-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methylsulfanyl]methylidene]azanium (CID 3573237) is [amino-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methylsulfanyl]methylidene]azanium.
What is the SMILES notation for [amino-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methylsulfanyl]methylidene]azanium?
The canonical SMILES for [amino-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methylsulfanyl]methylidene]azanium is CC1(C)Cc2ccccc2C(=CSC(N)=[NH2+])N1.
What is the InChIKey of [amino-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methylsulfanyl]methylidene]azanium?
The InChIKey is RKYSHDIYKYNOQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N3S/c1-13(2)7-9-5-3-4-6-10(9)11(16-13)8-17-12(14)15/h3-6,8,16H,7H2,1-2H3,(H3,14,15)/p+1.
What are the key properties of [amino-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methylsulfanyl]methylidene]azanium?
[amino-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methylsulfanyl]methylidene]azanium has a molecular weight of 248.38 g/mol, XLogP of 0.72, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methylsulfanyl]methylidene]azanium is sourced from PubChem (CID 3573237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).