N-[2-(4-chlorophenyl)ethyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C110H111Cl13N12O9S6 — CID 159866167

About N-[2-(4-chlorophenyl)ethyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide

N-[2-(4-chlorophenyl)ethyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 159866167) has the molecular formula C110H111Cl13N12O9S6 and a molecular weight of 2398.46 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)ethyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
• PubChem CID: 159866167
• Molecular Formula: C110H111Cl13N12O9S6
• Molecular Weight: 2398.46 g/mol
• Exact Mass: 2390.29
• IUPAC Name: N-[2-(4-chlorophenyl)ethyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
• SMILES: Oc1c(Cl)cc2c(c1Cl)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2.Oc1c(O)c(Cl)c2c(c1Cl)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2.Oc1c(O)c(Cl)c2c(c1Cl)CCN(C(=S)NCCc1ccc(Cl)cc1)C2.Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)c(Cl)c1)CC2.Oc1ccc2c(c1)CCN(C(=S)NCCc1ccc(Cl)cc1)C2.Oc1cccc2c1CCN(C(=S)NCCc1ccc(Cl)cc1)C2
• InChI: InChI=1S/C19H19Cl3N2O2S.C19H19Cl3N2OS.C18H17Cl3N2O2S.C18H18Cl2N2O2S.2C18H19ClN2OS/c20-12-5-3-11(4-6-12)7-8-23-19(27)24-9-1-2-13-14(10-24)16(22)18(26)17(25)15(13)21;20-14-5-3-12(4-6-14)7-8-23-19(26)24-9-1-2-15-13(11-24)10-16(21)18(25)17(15)22;19-11-3-1-10(2-4-11)5-7-22-18(26)23-8-6-12-13(9-23)15(21)17(25)16(24)14(12)20;19-14-2-1-11(7-15(14)20)3-5-21-18(25)22-6-4-12-8-16(23)17(24)9-13(12)10-22;19-16-4-1-13(2-5-16)7-9-20-18(23)21-10-8-14-11-17(22)6-3-15(14)12-21;19-15-6-4-13(5-7-15)8-10-20-18(23)21-11-9-16-14(12-21)2-1-3-17(16)22/h3-6,25-26H,1-2,7-10H2,(H,23,27);3-6,10,25H,1-2,7-9,11H2,(H,23,26);1-4,24-25H,5-9H2,(H,22,26);1-2,7-9,23-24H,3-6,10H2,(H,21,25);1-6,11,22H,7-10,12H2,(H,20,23);1-7,22H,8-12H2,(H,20,23)
• InChIKey: NRTFPKZCRMJAJP-UHFFFAOYSA-N
• XLogP: 25.60
• TPSA: 273.69 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2398.46
LogP ≤ 5	25.60
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?

The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 159866167) is N-[2-(4-chlorophenyl)ethyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?

The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide is Oc1c(Cl)cc2c(c1Cl)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2.Oc1c(O)c(Cl)c2c(c1Cl)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2.Oc1c(O)c(Cl)c2c(c1Cl)CCN(C(=S)NCCc1ccc(Cl)cc1)C2.Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)c(Cl)c1)CC2.Oc1ccc2c(c1)CCN(C(=S)NCCc1ccc(Cl)cc1)C2.Oc1cccc2c1CCN(C(=S)NCCc1ccc(Cl)cc1)C2.

What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?

The InChIKey is NRTFPKZCRMJAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl3N2O2S.C19H19Cl3N2OS.C18H17Cl3N2O2S.C18H18Cl2N2O2S.2C18H19ClN2OS/c20-12-5-3-11(4-6-12)7-8-23-19(27)24-9-1-2-13-14(10-24)16(22)18(26)17(25)15(13)21;20-14-5-3-12(4-6-14)7-8-23-19(26)24-9-1-2-15-13(11-24)10-16(21)18(25)17(15)22;19-11-3-1-10(2-4-11)5-7-22-18(26)23-8-6-12-13(9-23)15(21)17(25)16(24)14(12)20;19-14-2-1-11(7-15(14)20)3-5-21-18(25)22-6-4-12-8-16(23)17(24)9-13(12)10-22;19-16-4-1-13(2-5-16)7-9-20-18(23)21-10-8-14-11-17(22)6-3-15(14)12-21;19-15-6-4-13(5-7-15)8-10-20-18(23)21-11-9-16-14(12-21)2-1-3-17(16)22/h3-6,25-26H,1-2,7-10H2,(H,23,27);3-6,10,25H,1-2,7-9,11H2,(H,23,26);1-4,24-25H,5-9H2,(H,22,26);1-2,7-9,23-24H,3-6,10H2,(H,21,25);1-6,11,22H,7-10,12H2,(H,20,23);1-7,22H,8-12H2,(H,20,23).

What are the key properties of N-[2-(4-chlorophenyl)ethyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?

N-[2-(4-chlorophenyl)ethyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 2398.46 g/mol, XLogP of 25.60, 18 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)ethyl]-5-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 159866167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).