O-[[(3S)-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] carbamothioate

C12H15ClN2OS — CID 10221100

IUPACO-[[(3S)-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] carbamothioate
SMILESCN1Cc2ccc(Cl)cc2C[C@H]1COC(N)=S
InChIInChI=1S/C12H15ClN2OS/c1-15-6-8-2-3-10(13)4-9(8)5-11(15)7-16-12(14)17/h2-4,11H,5-7H2,1H3,(H2,14,17)/t11-/m0/s1
InChIKeyZSBMGYMYACUYCW-NSHDSACASA-N
MW270.78 g/mol
LogP1.96
Rot. Bonds2

About O-[[(3S)-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] carbamothioate

O-[[(3S)-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] carbamothioate (PubChem CID 10221100) has the molecular formula C12H15ClN2OS and a molecular weight of 270.78 g/mol. Its IUPAC name is O-[[(3S)-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] carbamothioate.

Molecular Properties

Compound NameO-[[(3S)-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] carbamothioate
PubChem CID10221100
Molecular FormulaC12H15ClN2OS
Molecular Weight270.78 g/mol
Exact Mass270.06
IUPAC NameO-[[(3S)-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] carbamothioate
SMILESCN1Cc2ccc(Cl)cc2C[C@H]1COC(N)=S
InChIInChI=1S/C12H15ClN2OS/c1-15-6-8-2-3-10(13)4-9(8)5-11(15)7-16-12(14)17/h2-4,11H,5-7H2,1H3,(H2,14,17)/t11-/m0/s1
InChIKeyZSBMGYMYACUYCW-NSHDSACASA-N
XLogP1.96
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 51.96
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)-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] carbamothioate?
The IUPAC name of O-[[(3S)-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] carbamothioate (CID 10221100) is O-[[(3S)-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] carbamothioate.
What is the SMILES notation for O-[[(3S)-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] carbamothioate?
The canonical SMILES for O-[[(3S)-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] carbamothioate is CN1Cc2ccc(Cl)cc2C[C@H]1COC(N)=S.
What is the InChIKey of O-[[(3S)-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] carbamothioate?
The InChIKey is ZSBMGYMYACUYCW-NSHDSACASA-N. The full InChI is InChI=1S/C12H15ClN2OS/c1-15-6-8-2-3-10(13)4-9(8)5-11(15)7-16-12(14)17/h2-4,11H,5-7H2,1H3,(H2,14,17)/t11-/m0/s1.
What are the key properties of O-[[(3S)-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] carbamothioate?
O-[[(3S)-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] carbamothioate has a molecular weight of 270.78 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[(3S)-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl] carbamothioate is sourced from PubChem (CID 10221100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).