[amino-[(Z)-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl]sulfanylmethylidene]azanium chloride

C13H18ClN3S — CID 5345741

IUPAC[amino-[(Z)-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl]sulfanylmethylidene]azanium chloride
SMILESCC1(C)Cc2ccccc2/C(=C/SC(N)=[NH2+])N1.[Cl-]
InChIInChI=1S/C13H17N3S.ClH/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);1H/b11-8-;
InChIKeyUTOGTQYZVOFXFX-MKFZHGHUSA-N
MW283.83 g/mol
LogP-2.28
Rot. Bonds1

About [amino-[(Z)-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl]sulfanylmethylidene]azanium chloride

[amino-[(Z)-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl]sulfanylmethylidene]azanium chloride (PubChem CID 5345741) has the molecular formula C13H18ClN3S and a molecular weight of 283.83 g/mol. Its IUPAC name is [amino-[(Z)-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl]sulfanylmethylidene]azanium chloride.

Molecular Properties

Compound Name[amino-[(Z)-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl]sulfanylmethylidene]azanium chloride
PubChem CID5345741
Molecular FormulaC13H18ClN3S
Molecular Weight283.83 g/mol
Exact Mass283.09
IUPAC Name[amino-[(Z)-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl]sulfanylmethylidene]azanium chloride
SMILESCC1(C)Cc2ccccc2/C(=C/SC(N)=[NH2+])N1.[Cl-]
InChIInChI=1S/C13H17N3S.ClH/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);1H/b11-8-;
InChIKeyUTOGTQYZVOFXFX-MKFZHGHUSA-N
XLogP-2.28
TPSA63.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.83
LogP ≤ 5-2.28
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-[(Z)-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl]sulfanylmethylidene]azanium chloride?
The IUPAC name of [amino-[(Z)-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl]sulfanylmethylidene]azanium chloride (CID 5345741) is [amino-[(Z)-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl]sulfanylmethylidene]azanium chloride.
What is the SMILES notation for [amino-[(Z)-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl]sulfanylmethylidene]azanium chloride?
The canonical SMILES for [amino-[(Z)-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl]sulfanylmethylidene]azanium chloride is CC1(C)Cc2ccccc2/C(=C/SC(N)=[NH2+])N1.[Cl-].
What is the InChIKey of [amino-[(Z)-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl]sulfanylmethylidene]azanium chloride?
The InChIKey is UTOGTQYZVOFXFX-MKFZHGHUSA-N. The full InChI is InChI=1S/C13H17N3S.ClH/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);1H/b11-8-;.
What are the key properties of [amino-[(Z)-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl]sulfanylmethylidene]azanium chloride?
[amino-[(Z)-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl]sulfanylmethylidene]azanium chloride has a molecular weight of 283.83 g/mol, XLogP of -2.28, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[(Z)-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl]sulfanylmethylidene]azanium chloride is sourced from PubChem (CID 5345741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).