2-methyl-5,6-dihydrobenzo[f]isoquinoline-1-carbothioamide

C15H14N2S — CID 70704168

IUPAC2-methyl-5,6-dihydrobenzo[f]isoquinoline-1-carbothioamide
SMILESCc1ncc2c(c1C(N)=S)-c1ccccc1CC2
InChIInChI=1S/C15H14N2S/c1-9-13(15(16)18)14-11(8-17-9)7-6-10-4-2-3-5-12(10)14/h2-5,8H,6-7H2,1H3,(H2,16,18)
InChIKeyGDIPFIUQLFKREG-UHFFFAOYSA-N
MW254.36 g/mol
LogP2.79
Rot. Bonds1

About 2-methyl-5,6-dihydrobenzo[f]isoquinoline-1-carbothioamide

2-methyl-5,6-dihydrobenzo[f]isoquinoline-1-carbothioamide (PubChem CID 70704168) has the molecular formula C15H14N2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 2-methyl-5,6-dihydrobenzo[f]isoquinoline-1-carbothioamide.

Molecular Properties

Compound Name2-methyl-5,6-dihydrobenzo[f]isoquinoline-1-carbothioamide
PubChem CID70704168
Molecular FormulaC15H14N2S
Molecular Weight254.36 g/mol
Exact Mass254.09
IUPAC Name2-methyl-5,6-dihydrobenzo[f]isoquinoline-1-carbothioamide
SMILESCc1ncc2c(c1C(N)=S)-c1ccccc1CC2
InChIInChI=1S/C15H14N2S/c1-9-13(15(16)18)14-11(8-17-9)7-6-10-4-2-3-5-12(10)14/h2-5,8H,6-7H2,1H3,(H2,16,18)
InChIKeyGDIPFIUQLFKREG-UHFFFAOYSA-N
XLogP2.79
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5,6-dihydrobenzo[f]isoquinoline-1-carbothioamide?
The IUPAC name of 2-methyl-5,6-dihydrobenzo[f]isoquinoline-1-carbothioamide (CID 70704168) is 2-methyl-5,6-dihydrobenzo[f]isoquinoline-1-carbothioamide.
What is the SMILES notation for 2-methyl-5,6-dihydrobenzo[f]isoquinoline-1-carbothioamide?
The canonical SMILES for 2-methyl-5,6-dihydrobenzo[f]isoquinoline-1-carbothioamide is Cc1ncc2c(c1C(N)=S)-c1ccccc1CC2.
What is the InChIKey of 2-methyl-5,6-dihydrobenzo[f]isoquinoline-1-carbothioamide?
The InChIKey is GDIPFIUQLFKREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S/c1-9-13(15(16)18)14-11(8-17-9)7-6-10-4-2-3-5-12(10)14/h2-5,8H,6-7H2,1H3,(H2,16,18).
What are the key properties of 2-methyl-5,6-dihydrobenzo[f]isoquinoline-1-carbothioamide?
2-methyl-5,6-dihydrobenzo[f]isoquinoline-1-carbothioamide has a molecular weight of 254.36 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5,6-dihydrobenzo[f]isoquinoline-1-carbothioamide is sourced from PubChem (CID 70704168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).