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

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Related Compounds

(3S)-2-acetyl-N-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95152790
(3S)-2-acetyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95293253
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943
methyl 2-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55411212
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
2-(furan-2-carbonyl)-N-(4-morpholin-4-ylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55742369
methyl 2-[2-(azepan-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 86908624
methyl 2-(2-chloro-6-oxaspiro[2.5]octane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 166323447
methyl 2-[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55410566
methoxymethane;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91129001
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-morpholin-4-ylethyl)cyclopropane-1-carboxamide
CID 108973602
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146

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).