1-(3-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

C16H13ClN2S — CID 2346933

IUPAC1-(3-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(-c3cccc(Cl)c3)[nH]c1=S)CCCC2
InChIInChI=1S/C16H13ClN2S/c17-11-5-3-4-10(8-11)15-13-7-2-1-6-12(13)14(9-18)16(20)19-15/h3-5,8H,1-2,6-7H2,(H,19,20)
InChIKeyANSJTHQGUNSBIR-UHFFFAOYSA-N
MW300.81 g/mol
LogP4.82
Rot. Bonds1

About 1-(3-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

1-(3-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 2346933) has the molecular formula C16H13ClN2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID2346933
Molecular FormulaC16H13ClN2S
Molecular Weight300.81 g/mol
Exact Mass300.05
IUPAC Name1-(3-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(-c3cccc(Cl)c3)[nH]c1=S)CCCC2
InChIInChI=1S/C16H13ClN2S/c17-11-5-3-4-10(8-11)15-13-7-2-1-6-12(13)14(9-18)16(20)19-15/h3-5,8H,1-2,6-7H2,(H,19,20)
InChIKeyANSJTHQGUNSBIR-UHFFFAOYSA-N
XLogP4.82
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(3-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-(3-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 2346933) is 1-(3-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-(3-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-(3-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is N#Cc1c2c(c(-c3cccc(Cl)c3)[nH]c1=S)CCCC2.
What is the InChIKey of 1-(3-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is ANSJTHQGUNSBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2S/c17-11-5-3-4-10(8-11)15-13-7-2-1-6-12(13)14(9-18)16(20)19-15/h3-5,8H,1-2,6-7H2,(H,19,20).
What are the key properties of 1-(3-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
1-(3-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile has a molecular weight of 300.81 g/mol, XLogP of 4.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 2346933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).