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

C16H14ClN3S — CID 3510765

IUPAC3-amino-2-(4-chlorophenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(=S)n(-c3ccc(Cl)cc3)c1N)CCCC2
InChIInChI=1S/C16H14ClN3S/c17-10-5-7-11(8-6-10)20-15(19)14(9-18)12-3-1-2-4-13(12)16(20)21/h5-8H,1-4,19H2
InChIKeyWYSGOOTWHINVMQ-UHFFFAOYSA-N
MW315.83 g/mol
LogP4.19
Rot. Bonds1

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

3-amino-2-(4-chlorophenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 3510765) has the molecular formula C16H14ClN3S and a molecular weight of 315.83 g/mol. Its IUPAC name is 3-amino-2-(4-chlorophenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-amino-2-(4-chlorophenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID3510765
Molecular FormulaC16H14ClN3S
Molecular Weight315.83 g/mol
Exact Mass315.06
IUPAC Name3-amino-2-(4-chlorophenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(=S)n(-c3ccc(Cl)cc3)c1N)CCCC2
InChIInChI=1S/C16H14ClN3S/c17-10-5-7-11(8-6-10)20-15(19)14(9-18)12-3-1-2-4-13(12)16(20)21/h5-8H,1-4,19H2
InChIKeyWYSGOOTWHINVMQ-UHFFFAOYSA-N
XLogP4.19
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 54.19
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-(4-chlorophenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-amino-2-(4-chlorophenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 3510765) is 3-amino-2-(4-chlorophenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-amino-2-(4-chlorophenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-amino-2-(4-chlorophenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is N#Cc1c2c(c(=S)n(-c3ccc(Cl)cc3)c1N)CCCC2.
What is the InChIKey of 3-amino-2-(4-chlorophenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is WYSGOOTWHINVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S/c17-10-5-7-11(8-6-10)20-15(19)14(9-18)12-3-1-2-4-13(12)16(20)21/h5-8H,1-4,19H2.
What are the key properties of 3-amino-2-(4-chlorophenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-amino-2-(4-chlorophenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 315.83 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-chlorophenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 3510765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).