(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl carbamimidothioate

C13H17N3S — CID 2879571

IUPAC(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl carbamimidothioate
SMILES[H]/N=C(\N)SC=C1NC(C)(C)Cc2ccccc21
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)
InChIKeyRKYSHDIYKYNOQB-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.54
Rot. Bonds1

About (3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl carbamimidothioate

(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl carbamimidothioate (PubChem CID 2879571) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is (3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl carbamimidothioate.

Molecular Properties

Compound Name(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl carbamimidothioate
PubChem CID2879571
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl carbamimidothioate
SMILES[H]/N=C(\N)SC=C1NC(C)(C)Cc2ccccc21
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)
InChIKeyRKYSHDIYKYNOQB-UHFFFAOYSA-N
XLogP2.54
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[amino-[(Z)-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl]sulfanylmethylidene]azanium chloride
CID 5345741
3,3-Dimethyl-1-methylene-2,4-dihydroisoquinoline
CID 1592088
[Amino-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methylsulfanyl]methylidene]azanium
CID 3573237
[(Z)-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl] carbamimidothioate
CID 5345742
3,3-dimethyl-1-methylsulfanyl-2,4-dihydro-1H-isoquinoline
CID 12978414
[(E)-cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate
CID 67859147
[cyano(3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate
CID 67859151
(1E)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanamine
CID 142988754

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl carbamimidothioate?
The IUPAC name of (3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl carbamimidothioate (CID 2879571) is (3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl carbamimidothioate.
What is the SMILES notation for (3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl carbamimidothioate?
The canonical SMILES for (3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl carbamimidothioate is [H]/N=C(\N)SC=C1NC(C)(C)Cc2ccccc21.
What is the InChIKey of (3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl carbamimidothioate?
The InChIKey is RKYSHDIYKYNOQB-UHFFFAOYSA-N. 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).
What are the key properties of (3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl carbamimidothioate?
(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl carbamimidothioate has a molecular weight of 247.37 g/mol, XLogP of 2.54, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl carbamimidothioate is sourced from PubChem (CID 2879571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).