O-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] N-methylcarbamothioate

C13H18N2OS — CID 10198868

IUPACO-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] N-methylcarbamothioate
SMILESCNC(=S)OC[C@@H]1Cc2ccccc2CN1C
InChIInChI=1S/C13H18N2OS/c1-14-13(17)16-9-12-7-10-5-3-4-6-11(10)8-15(12)2/h3-6,12H,7-9H2,1-2H3,(H,14,17)/t12-/m0/s1
InChIKeyUHSUUFYEIIVJPR-LBPRGKRZSA-N
MW250.37 g/mol
LogP1.56
Rot. Bonds2

About O-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] N-methylcarbamothioate

O-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] N-methylcarbamothioate (PubChem CID 10198868) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is O-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] N-methylcarbamothioate.

Molecular Properties

Compound NameO-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] N-methylcarbamothioate
PubChem CID10198868
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameO-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] N-methylcarbamothioate
SMILESCNC(=S)OC[C@@H]1Cc2ccccc2CN1C
InChIInChI=1S/C13H18N2OS/c1-14-13(17)16-9-12-7-10-5-3-4-6-11(10)8-15(12)2/h3-6,12H,7-9H2,1-2H3,(H,14,17)/t12-/m0/s1
InChIKeyUHSUUFYEIIVJPR-LBPRGKRZSA-N
XLogP1.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 O-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] N-methylcarbamothioate?
The IUPAC name of O-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] N-methylcarbamothioate (CID 10198868) is O-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] N-methylcarbamothioate.
What is the SMILES notation for O-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] N-methylcarbamothioate?
The canonical SMILES for O-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] N-methylcarbamothioate is CNC(=S)OC[C@@H]1Cc2ccccc2CN1C.
What is the InChIKey of O-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] N-methylcarbamothioate?
The InChIKey is UHSUUFYEIIVJPR-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-14-13(17)16-9-12-7-10-5-3-4-6-11(10)8-15(12)2/h3-6,12H,7-9H2,1-2H3,(H,14,17)/t12-/m0/s1.
What are the key properties of O-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] N-methylcarbamothioate?
O-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] N-methylcarbamothioate has a molecular weight of 250.37 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] N-methylcarbamothioate is sourced from PubChem (CID 10198868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).