N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C17H18N2OS — CID 805518

IUPACN-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C17H18N2OS/c1-20-16-8-6-15(7-9-16)18-17(21)19-11-10-13-4-2-3-5-14(13)12-19/h2-9H,10-12H2,1H3,(H,18,21)
InChIKeyFRINAVHAQPHEQI-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.45
Rot. Bonds2

About N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide

N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 805518) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID805518
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC NameN-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C17H18N2OS/c1-20-16-8-6-15(7-9-16)18-17(21)19-11-10-13-4-2-3-5-14(13)12-19/h2-9H,10-12H2,1H3,(H,18,21)
InChIKeyFRINAVHAQPHEQI-UHFFFAOYSA-N
XLogP3.45
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 805518) is N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is COc1ccc(NC(=S)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is FRINAVHAQPHEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-20-16-8-6-15(7-9-16)18-17(21)19-11-10-13-4-2-3-5-14(13)12-19/h2-9H,10-12H2,1H3,(H,18,21).
What are the key properties of N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 298.41 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 805518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).