(4S)-N-(3-ethylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C20H24N2O3S — CID 8562609

IUPAC(4S)-N-(3-ethylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCCc1cccc(NC(=S)N2Cc3c(OC)ccc(OC)c3[C@H](O)C2)c1
InChIInChI=1S/C20H24N2O3S/c1-4-13-6-5-7-14(10-13)21-20(26)22-11-15-17(24-2)8-9-18(25-3)19(15)16(23)12-22/h5-10,16,23H,4,11-12H2,1-3H3,(H,21,26)/t16-/m1/s1
InChIKeyFPVRAGPJSQSPPL-MRXNPFEDSA-N
MW372.49 g/mol
LogP3.51
Rot. Bonds4

About (4S)-N-(3-ethylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide

(4S)-N-(3-ethylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 8562609) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is (4S)-N-(3-ethylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name(4S)-N-(3-ethylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID8562609
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name(4S)-N-(3-ethylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCCc1cccc(NC(=S)N2Cc3c(OC)ccc(OC)c3[C@H](O)C2)c1
InChIInChI=1S/C20H24N2O3S/c1-4-13-6-5-7-14(10-13)21-20(26)22-11-15-17(24-2)8-9-18(25-3)19(15)16(23)12-22/h5-10,16,23H,4,11-12H2,1-3H3,(H,21,26)/t16-/m1/s1
InChIKeyFPVRAGPJSQSPPL-MRXNPFEDSA-N
XLogP3.51
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (4S)-N-(3-ethylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of (4S)-N-(3-ethylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 8562609) is (4S)-N-(3-ethylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for (4S)-N-(3-ethylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for (4S)-N-(3-ethylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide is CCc1cccc(NC(=S)N2Cc3c(OC)ccc(OC)c3[C@H](O)C2)c1.
What is the InChIKey of (4S)-N-(3-ethylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is FPVRAGPJSQSPPL-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-4-13-6-5-7-14(10-13)21-20(26)22-11-15-17(24-2)8-9-18(25-3)19(15)16(23)12-22/h5-10,16,23H,4,11-12H2,1-3H3,(H,21,26)/t16-/m1/s1.
What are the key properties of (4S)-N-(3-ethylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
(4S)-N-(3-ethylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 372.49 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(3-ethylphenyl)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 8562609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).