6-chloro-4-methyl-4-phenyl-2-propan-2-yl-3H-isoquinoline-1-thione

C19H20ClNS — CID 10711457

IUPAC6-chloro-4-methyl-4-phenyl-2-propan-2-yl-3H-isoquinoline-1-thione
SMILESCC(C)N1CC(C)(c2ccccc2)c2cc(Cl)ccc2C1=S
InChIInChI=1S/C19H20ClNS/c1-13(2)21-12-19(3,14-7-5-4-6-8-14)17-11-15(20)9-10-16(17)18(21)22/h4-11,13H,12H2,1-3H3
InChIKeyIUENOHMVANVLFY-UHFFFAOYSA-N
MW329.90 g/mol
LogP5.05
Rot. Bonds2

About 6-chloro-4-methyl-4-phenyl-2-propan-2-yl-3H-isoquinoline-1-thione

6-chloro-4-methyl-4-phenyl-2-propan-2-yl-3H-isoquinoline-1-thione (PubChem CID 10711457) has the molecular formula C19H20ClNS and a molecular weight of 329.90 g/mol. Its IUPAC name is 6-chloro-4-methyl-4-phenyl-2-propan-2-yl-3H-isoquinoline-1-thione.

Molecular Properties

Compound Name6-chloro-4-methyl-4-phenyl-2-propan-2-yl-3H-isoquinoline-1-thione
PubChem CID10711457
Molecular FormulaC19H20ClNS
Molecular Weight329.90 g/mol
Exact Mass329.10
IUPAC Name6-chloro-4-methyl-4-phenyl-2-propan-2-yl-3H-isoquinoline-1-thione
SMILESCC(C)N1CC(C)(c2ccccc2)c2cc(Cl)ccc2C1=S
InChIInChI=1S/C19H20ClNS/c1-13(2)21-12-19(3,14-7-5-4-6-8-14)17-11-15(20)9-10-16(17)18(21)22/h4-11,13H,12H2,1-3H3
InChIKeyIUENOHMVANVLFY-UHFFFAOYSA-N
XLogP5.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.90
LogP ≤ 55.05
H-Bond Donors ≤ 50
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 6-chloro-4-methyl-4-phenyl-2-propan-2-yl-3H-isoquinoline-1-thione?
The IUPAC name of 6-chloro-4-methyl-4-phenyl-2-propan-2-yl-3H-isoquinoline-1-thione (CID 10711457) is 6-chloro-4-methyl-4-phenyl-2-propan-2-yl-3H-isoquinoline-1-thione.
What is the SMILES notation for 6-chloro-4-methyl-4-phenyl-2-propan-2-yl-3H-isoquinoline-1-thione?
The canonical SMILES for 6-chloro-4-methyl-4-phenyl-2-propan-2-yl-3H-isoquinoline-1-thione is CC(C)N1CC(C)(c2ccccc2)c2cc(Cl)ccc2C1=S.
What is the InChIKey of 6-chloro-4-methyl-4-phenyl-2-propan-2-yl-3H-isoquinoline-1-thione?
The InChIKey is IUENOHMVANVLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNS/c1-13(2)21-12-19(3,14-7-5-4-6-8-14)17-11-15(20)9-10-16(17)18(21)22/h4-11,13H,12H2,1-3H3.
What are the key properties of 6-chloro-4-methyl-4-phenyl-2-propan-2-yl-3H-isoquinoline-1-thione?
6-chloro-4-methyl-4-phenyl-2-propan-2-yl-3H-isoquinoline-1-thione has a molecular weight of 329.90 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-methyl-4-phenyl-2-propan-2-yl-3H-isoquinoline-1-thione is sourced from PubChem (CID 10711457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).