3-amino-2-phenyl-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C16H15N3S — CID 2876405

IUPAC3-amino-2-phenyl-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(=S)n(-c3ccccc3)c1N)CCCC2
InChIInChI=1S/C16H15N3S/c17-10-14-12-8-4-5-9-13(12)16(20)19(15(14)18)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9,18H2
InChIKeyJUPIDLYUQINAID-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.54
Rot. Bonds1

About 3-amino-2-phenyl-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

3-amino-2-phenyl-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 2876405) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-amino-2-phenyl-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-amino-2-phenyl-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID2876405
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name3-amino-2-phenyl-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(=S)n(-c3ccccc3)c1N)CCCC2
InChIInChI=1S/C16H15N3S/c17-10-14-12-8-4-5-9-13(12)16(20)19(15(14)18)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9,18H2
InChIKeyJUPIDLYUQINAID-UHFFFAOYSA-N
XLogP3.54
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
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 3-amino-2-phenyl-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-amino-2-phenyl-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 2876405) is 3-amino-2-phenyl-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-amino-2-phenyl-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-amino-2-phenyl-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is N#Cc1c2c(c(=S)n(-c3ccccc3)c1N)CCCC2.
What is the InChIKey of 3-amino-2-phenyl-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is JUPIDLYUQINAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c17-10-14-12-8-4-5-9-13(12)16(20)19(15(14)18)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9,18H2.
What are the key properties of 3-amino-2-phenyl-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-amino-2-phenyl-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 281.38 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-phenyl-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 2876405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).