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

C15H14ClNS — CID 102974776

IUPAC1-(4-chlorophenyl)-5,6,7,8-tetrahydro-2H-isoquinoline-3-thione
SMILESS=c1cc2c(c(-c3ccc(Cl)cc3)[nH]1)CCCC2
InChIInChI=1S/C15H14ClNS/c16-12-7-5-10(6-8-12)15-13-4-2-1-3-11(13)9-14(18)17-15/h5-9H,1-4H2,(H,17,18)
InChIKeyWLTFXRQBGDRVAT-UHFFFAOYSA-N
MW275.80 g/mol
LogP4.94
Rot. Bonds1

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

1-(4-chlorophenyl)-5,6,7,8-tetrahydro-2H-isoquinoline-3-thione (PubChem CID 102974776) has the molecular formula C15H14ClNS and a molecular weight of 275.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5,6,7,8-tetrahydro-2H-isoquinoline-3-thione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5,6,7,8-tetrahydro-2H-isoquinoline-3-thione
PubChem CID102974776
Molecular FormulaC15H14ClNS
Molecular Weight275.80 g/mol
Exact Mass275.05
IUPAC Name1-(4-chlorophenyl)-5,6,7,8-tetrahydro-2H-isoquinoline-3-thione
SMILESS=c1cc2c(c(-c3ccc(Cl)cc3)[nH]1)CCCC2
InChIInChI=1S/C15H14ClNS/c16-12-7-5-10(6-8-12)15-13-4-2-1-3-11(13)9-14(18)17-15/h5-9H,1-4H2,(H,17,18)
InChIKeyWLTFXRQBGDRVAT-UHFFFAOYSA-N
XLogP4.94
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-Chlorophenyl)-1,3-thiazole-2-thiol
CID 3720080
3-Pyridinecarbonitrile, 1,2-dihydro-4-(4-chlorophenyl)-6-phenyl-2-thioxo-
CID 681240
1-(2-Chlorophenyl)-3-sulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 2645777
4-(4-Chlorophenyl)-2-thioxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 854325
Benzenecarbothioamide, 4-chloro-N-phenyl-
CID 3001414
4,5-Bis(4-chlorophenyl)-2-mercaptoimidazole
CID 4004523
4-(4-Chlorophenyl)-5-phenyl-1,3-dihydroimidazole-2-thione
CID 13508055
4-(2-Chlorophenyl)-2-mercapto-6-phenylnicotinonitrile
CID 733413
4-chloro-N-(4-chlorophenyl)benzenecarbothioamide
CID 816775
Benzamide, p-chloro-N-isobutyl-thio-
CID 3033448
4-chloro-N-(2-phenylethyl)benzenecarbothioamide
CID 11536404
(E)-3-amino-3-(4-chlorophenyl)prop-2-enethioamide
CID 88697825

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5,6,7,8-tetrahydro-2H-isoquinoline-3-thione?
The IUPAC name of 1-(4-chlorophenyl)-5,6,7,8-tetrahydro-2H-isoquinoline-3-thione (CID 102974776) is 1-(4-chlorophenyl)-5,6,7,8-tetrahydro-2H-isoquinoline-3-thione.
What is the SMILES notation for 1-(4-chlorophenyl)-5,6,7,8-tetrahydro-2H-isoquinoline-3-thione?
The canonical SMILES for 1-(4-chlorophenyl)-5,6,7,8-tetrahydro-2H-isoquinoline-3-thione is S=c1cc2c(c(-c3ccc(Cl)cc3)[nH]1)CCCC2.
What is the InChIKey of 1-(4-chlorophenyl)-5,6,7,8-tetrahydro-2H-isoquinoline-3-thione?
The InChIKey is WLTFXRQBGDRVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNS/c16-12-7-5-10(6-8-12)15-13-4-2-1-3-11(13)9-14(18)17-15/h5-9H,1-4H2,(H,17,18).
What are the key properties of 1-(4-chlorophenyl)-5,6,7,8-tetrahydro-2H-isoquinoline-3-thione?
1-(4-chlorophenyl)-5,6,7,8-tetrahydro-2H-isoquinoline-3-thione has a molecular weight of 275.80 g/mol, XLogP of 4.94, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5,6,7,8-tetrahydro-2H-isoquinoline-3-thione is sourced from PubChem (CID 102974776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).