methyl (3R)-2-(2-morpholin-4-ylethylcarbamothioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C18H25N3O3S — CID 2476653

IUPACmethyl (3R)-2-(2-morpholin-4-ylethylcarbamothioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2CN1C(=S)NCCN1CCOCC1
InChIInChI=1S/C18H25N3O3S/c1-23-17(22)16-12-14-4-2-3-5-15(14)13-21(16)18(25)19-6-7-20-8-10-24-11-9-20/h2-5,16H,6-13H2,1H3,(H,19,25)/t16-/m1/s1
InChIKeyGMTBDVSCKREBMO-MRXNPFEDSA-N
MW363.48 g/mol
LogP0.79
Rot. Bonds4

About methyl (3R)-2-(2-morpholin-4-ylethylcarbamothioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3R)-2-(2-morpholin-4-ylethylcarbamothioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 2476653) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is methyl (3R)-2-(2-morpholin-4-ylethylcarbamothioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-(2-morpholin-4-ylethylcarbamothioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID2476653
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Namemethyl (3R)-2-(2-morpholin-4-ylethylcarbamothioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2CN1C(=S)NCCN1CCOCC1
InChIInChI=1S/C18H25N3O3S/c1-23-17(22)16-12-14-4-2-3-5-15(14)13-21(16)18(25)19-6-7-20-8-10-24-11-9-20/h2-5,16H,6-13H2,1H3,(H,19,25)/t16-/m1/s1
InChIKeyGMTBDVSCKREBMO-MRXNPFEDSA-N
XLogP0.79
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3R)-2-(2-morpholin-4-ylethylcarbamothioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-(2-morpholin-4-ylethylcarbamothioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3R)-2-(2-morpholin-4-ylethylcarbamothioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 2476653) is methyl (3R)-2-(2-morpholin-4-ylethylcarbamothioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3R)-2-(2-morpholin-4-ylethylcarbamothioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3R)-2-(2-morpholin-4-ylethylcarbamothioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@H]1Cc2ccccc2CN1C(=S)NCCN1CCOCC1.
What is the InChIKey of methyl (3R)-2-(2-morpholin-4-ylethylcarbamothioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is GMTBDVSCKREBMO-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-23-17(22)16-12-14-4-2-3-5-15(14)13-21(16)18(25)19-6-7-20-8-10-24-11-9-20/h2-5,16H,6-13H2,1H3,(H,19,25)/t16-/m1/s1.
What are the key properties of methyl (3R)-2-(2-morpholin-4-ylethylcarbamothioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3R)-2-(2-morpholin-4-ylethylcarbamothioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 363.48 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-(2-morpholin-4-ylethylcarbamothioyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 2476653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).