methyl N-cyano-N'-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)carbamimidothioate

C14H16N4OS — CID 169363948

IUPACmethyl N-cyano-N'-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)carbamimidothioate
SMILESCS/C(=N\c1ccc2c(c1)C(C)(C)CNC2=O)NC#N
InChIInChI=1S/C14H16N4OS/c1-14(2)7-16-12(19)10-5-4-9(6-11(10)14)18-13(20-3)17-8-15/h4-6H,7H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyNRRDMBNDCQFQFD-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.13
Rot. Bonds1

About methyl N-cyano-N'-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)carbamimidothioate

methyl N-cyano-N'-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)carbamimidothioate (PubChem CID 169363948) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is methyl N-cyano-N'-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)carbamimidothioate
PubChem CID169363948
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Namemethyl N-cyano-N'-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)carbamimidothioate
SMILESCS/C(=N\c1ccc2c(c1)C(C)(C)CNC2=O)NC#N
InChIInChI=1S/C14H16N4OS/c1-14(2)7-16-12(19)10-5-4-9(6-11(10)14)18-13(20-3)17-8-15/h4-6H,7H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyNRRDMBNDCQFQFD-UHFFFAOYSA-N
XLogP2.13
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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 methyl N-cyano-N'-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)carbamimidothioate (CID 169363948) is methyl N-cyano-N'-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)carbamimidothioate is CS/C(=N\c1ccc2c(c1)C(C)(C)CNC2=O)NC#N.
What is the InChIKey of methyl N-cyano-N'-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)carbamimidothioate?
The InChIKey is NRRDMBNDCQFQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-14(2)7-16-12(19)10-5-4-9(6-11(10)14)18-13(20-3)17-8-15/h4-6H,7H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of methyl N-cyano-N'-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)carbamimidothioate?
methyl N-cyano-N'-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)carbamimidothioate has a molecular weight of 288.38 g/mol, XLogP of 2.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)carbamimidothioate is sourced from PubChem (CID 169363948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).