N-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C11H14N2S — CID 2918564

IUPACN-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCNC(=S)N1CCc2ccccc2C1
InChIInChI=1S/C11H14N2S/c1-12-11(14)13-7-6-9-4-2-3-5-10(9)8-13/h2-5H,6-8H2,1H3,(H,12,14)
InChIKeyJVKOZUOEFQVOMI-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.55
Rot. Bonds

About N-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

N-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 2918564) has the molecular formula C11H14N2S and a molecular weight of 206.31 g/mol. Its IUPAC name is N-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound NameN-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID2918564
Molecular FormulaC11H14N2S
Molecular Weight206.31 g/mol
Exact Mass206.09
IUPAC NameN-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCNC(=S)N1CCc2ccccc2C1
InChIInChI=1S/C11H14N2S/c1-12-11(14)13-7-6-9-4-2-3-5-10(9)8-13/h2-5H,6-8H2,1H3,(H,12,14)
InChIKeyJVKOZUOEFQVOMI-UHFFFAOYSA-N
XLogP1.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of N-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 2918564) is N-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for N-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for N-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is CNC(=S)N1CCc2ccccc2C1.
What is the InChIKey of N-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is JVKOZUOEFQVOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S/c1-12-11(14)13-7-6-9-4-2-3-5-10(9)8-13/h2-5H,6-8H2,1H3,(H,12,14).
What are the key properties of N-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
N-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 206.31 g/mol, XLogP of 1.55, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 2918564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).