N-(3,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C18H20N2O2S — CID 893013

IUPACN-(3,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1cc(NC(=S)N2CCc3ccccc3C2)cc(OC)c1
InChIInChI=1S/C18H20N2O2S/c1-21-16-9-15(10-17(11-16)22-2)19-18(23)20-8-7-13-5-3-4-6-14(13)12-20/h3-6,9-11H,7-8,12H2,1-2H3,(H,19,23)
InChIKeyREAUTIJTYXXHDH-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.46
Rot. Bonds3

About N-(3,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide

N-(3,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 893013) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID893013
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC NameN-(3,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1cc(NC(=S)N2CCc3ccccc3C2)cc(OC)c1
InChIInChI=1S/C18H20N2O2S/c1-21-16-9-15(10-17(11-16)22-2)19-18(23)20-8-7-13-5-3-4-6-14(13)12-20/h3-6,9-11H,7-8,12H2,1-2H3,(H,19,23)
InChIKeyREAUTIJTYXXHDH-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'}

Analyze N-(3,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide 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 N-(3,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 893013) is N-(3,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is COc1cc(NC(=S)N2CCc3ccccc3C2)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is REAUTIJTYXXHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-21-16-9-15(10-17(11-16)22-2)19-18(23)20-8-7-13-5-3-4-6-14(13)12-20/h3-6,9-11H,7-8,12H2,1-2H3,(H,19,23).
What are the key properties of N-(3,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
N-(3,5-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-(3,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 893013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).