methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)phenyl]acetate

C19H20N2O2S — CID 895430

IUPACmethyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H20N2O2S/c1-23-18(22)12-14-6-8-17(9-7-14)20-19(24)21-11-10-15-4-2-3-5-16(15)13-21/h2-9H,10-13H2,1H3,(H,20,24)
InChIKeyCCUVGCFHFSIDBR-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.16
Rot. Bonds3

About methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)phenyl]acetate

methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)phenyl]acetate (PubChem CID 895430) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)phenyl]acetate
PubChem CID895430
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Namemethyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H20N2O2S/c1-23-18(22)12-14-6-8-17(9-7-14)20-19(24)21-11-10-15-4-2-3-5-16(15)13-21/h2-9H,10-13H2,1H3,(H,20,24)
InChIKeyCCUVGCFHFSIDBR-UHFFFAOYSA-N
XLogP3.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.16
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 methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)phenyl]acetate?
The IUPAC name of methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)phenyl]acetate (CID 895430) is methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)phenyl]acetate is COC(=O)Cc1ccc(NC(=S)N2CCc3ccccc3C2)cc1.
What is the InChIKey of methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)phenyl]acetate?
The InChIKey is CCUVGCFHFSIDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-23-18(22)12-14-6-8-17(9-7-14)20-19(24)21-11-10-15-4-2-3-5-16(15)13-21/h2-9H,10-13H2,1H3,(H,20,24).
What are the key properties of methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)phenyl]acetate?
methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)phenyl]acetate has a molecular weight of 340.45 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)phenyl]acetate is sourced from PubChem (CID 895430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).