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

C18H20N2O2S — CID 971456

IUPACN-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C18H20N2O2S/c1-21-16-8-7-15(11-17(16)22-2)19-18(23)20-10-9-13-5-3-4-6-14(13)12-20/h3-8,11H,9-10,12H2,1-2H3,(H,19,23)
InChIKeyRGMSGXAHKWMZGR-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.46
Rot. Bonds3

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

N-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 971456) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID971456
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC NameN-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C18H20N2O2S/c1-21-16-8-7-15(11-17(16)22-2)19-18(23)20-10-9-13-5-3-4-6-14(13)12-20/h3-8,11H,9-10,12H2,1-2H3,(H,19,23)
InChIKeyRGMSGXAHKWMZGR-UHFFFAOYSA-N
XLogP3.46
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.46
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 N-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 971456) is N-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is COc1ccc(NC(=S)N2CCc3ccccc3C2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is RGMSGXAHKWMZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-21-16-8-7-15(11-17(16)22-2)19-18(23)20-10-9-13-5-3-4-6-14(13)12-20/h3-8,11H,9-10,12H2,1-2H3,(H,19,23).
What are the key properties of N-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
N-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 328.44 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 971456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).