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

C18H20N2S — CID 891730

IUPACN-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESS=C(NCCc1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C18H20N2S/c21-18(19-12-10-15-6-2-1-3-7-15)20-13-11-16-8-4-5-9-17(16)14-20/h1-9H,10-14H2,(H,19,21)
InChIKeyUALKWIIVDGFZKO-UHFFFAOYSA-N
MW296.44 g/mol
LogP3.16
Rot. Bonds3

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

N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 891730) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID891730
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC NameN-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESS=C(NCCc1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C18H20N2S/c21-18(19-12-10-15-6-2-1-3-7-15)20-13-11-16-8-4-5-9-17(16)14-20/h1-9H,10-14H2,(H,19,21)
InChIKeyUALKWIIVDGFZKO-UHFFFAOYSA-N
XLogP3.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.16
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-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 891730) is N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is S=C(NCCc1ccccc1)N1CCc2ccccc2C1.
What is the InChIKey of N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is UALKWIIVDGFZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S/c21-18(19-12-10-15-6-2-1-3-7-15)20-13-11-16-8-4-5-9-17(16)14-20/h1-9H,10-14H2,(H,19,21).
What are the key properties of N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 296.44 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 891730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).