3-amino-2-(2-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C17H17N3S — CID 139267120

IUPAC3-amino-2-(2-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCc1ccccc1-n1c(N)c(C#N)c2c(c1=S)CCCC2
InChIInChI=1S/C17H17N3S/c1-11-6-2-5-9-15(11)20-16(19)14(10-18)12-7-3-4-8-13(12)17(20)21/h2,5-6,9H,3-4,7-8,19H2,1H3
InChIKeyWTZNOJAXDFKXME-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.85
Rot. Bonds1

About 3-amino-2-(2-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

3-amino-2-(2-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 139267120) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 3-amino-2-(2-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-amino-2-(2-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID139267120
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name3-amino-2-(2-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCc1ccccc1-n1c(N)c(C#N)c2c(c1=S)CCCC2
InChIInChI=1S/C17H17N3S/c1-11-6-2-5-9-15(11)20-16(19)14(10-18)12-7-3-4-8-13(12)17(20)21/h2,5-6,9H,3-4,7-8,19H2,1H3
InChIKeyWTZNOJAXDFKXME-UHFFFAOYSA-N
XLogP3.85
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.85
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-(2-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-amino-2-(2-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 139267120) is 3-amino-2-(2-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-amino-2-(2-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-amino-2-(2-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is Cc1ccccc1-n1c(N)c(C#N)c2c(c1=S)CCCC2.
What is the InChIKey of 3-amino-2-(2-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is WTZNOJAXDFKXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-11-6-2-5-9-15(11)20-16(19)14(10-18)12-7-3-4-8-13(12)17(20)21/h2,5-6,9H,3-4,7-8,19H2,1H3.
What are the key properties of 3-amino-2-(2-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-amino-2-(2-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 295.41 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 139267120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).