N-benzyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C17H18N2S — CID 2441497

IUPACN-benzyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESS=C(NCc1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C17H18N2S/c20-17(18-12-14-6-2-1-3-7-14)19-11-10-15-8-4-5-9-16(15)13-19/h1-9H,10-13H2,(H,18,20)
InChIKeyVDWIELGMIISZQV-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.12
Rot. Bonds2

About N-benzyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

N-benzyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 2441497) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is N-benzyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound NameN-benzyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID2441497
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC NameN-benzyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESS=C(NCc1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C17H18N2S/c20-17(18-12-14-6-2-1-3-7-14)19-11-10-15-8-4-5-9-16(15)13-19/h1-9H,10-13H2,(H,18,20)
InChIKeyVDWIELGMIISZQV-UHFFFAOYSA-N
XLogP3.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-benzyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of N-benzyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 2441497) is N-benzyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for N-benzyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for N-benzyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is S=C(NCc1ccccc1)N1CCc2ccccc2C1.
What is the InChIKey of N-benzyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is VDWIELGMIISZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c20-17(18-12-14-6-2-1-3-7-14)19-11-10-15-8-4-5-9-16(15)13-19/h1-9H,10-13H2,(H,18,20).
What are the key properties of N-benzyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
N-benzyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 282.41 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 2441497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).