N-benzyl-6,7-dihydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C23H22N2O2S — CID 130446471

IUPACN-benzyl-6,7-dihydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESOc1cc2c(cc1O)C(c1ccccc1)N(C(=S)NCc1ccccc1)CC2
InChIInChI=1S/C23H22N2O2S/c26-20-13-18-11-12-25(23(28)24-15-16-7-3-1-4-8-16)22(19(18)14-21(20)27)17-9-5-2-6-10-17/h1-10,13-14,22,26-27H,11-12,15H2,(H,24,28)
InChIKeyPCAUEUIEWBLYNK-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.12
Rot. Bonds3

About N-benzyl-6,7-dihydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

N-benzyl-6,7-dihydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 130446471) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-benzyl-6,7-dihydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound NameN-benzyl-6,7-dihydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID130446471
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC NameN-benzyl-6,7-dihydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESOc1cc2c(cc1O)C(c1ccccc1)N(C(=S)NCc1ccccc1)CC2
InChIInChI=1S/C23H22N2O2S/c26-20-13-18-11-12-25(23(28)24-15-16-7-3-1-4-8-16)22(19(18)14-21(20)27)17-9-5-2-6-10-17/h1-10,13-14,22,26-27H,11-12,15H2,(H,24,28)
InChIKeyPCAUEUIEWBLYNK-UHFFFAOYSA-N
XLogP4.12
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6,7-dihydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of N-benzyl-6,7-dihydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 130446471) is N-benzyl-6,7-dihydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for N-benzyl-6,7-dihydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for N-benzyl-6,7-dihydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is Oc1cc2c(cc1O)C(c1ccccc1)N(C(=S)NCc1ccccc1)CC2.
What is the InChIKey of N-benzyl-6,7-dihydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is PCAUEUIEWBLYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S/c26-20-13-18-11-12-25(23(28)24-15-16-7-3-1-4-8-16)22(19(18)14-21(20)27)17-9-5-2-6-10-17/h1-10,13-14,22,26-27H,11-12,15H2,(H,24,28).
What are the key properties of N-benzyl-6,7-dihydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
N-benzyl-6,7-dihydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 390.51 g/mol, XLogP of 4.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6,7-dihydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 130446471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).