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

C55H53Cl9N6O6S3 — CID 159197818

IUPAC6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;5,8-dichloro-N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-6,7-dihydroxy-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCc1ccc(CNC(=S)N2CCc3c(Cl)c(O)c(O)c(Cl)c3C2)cc1.Oc1c(O)c(Cl)c2c(c1Cl)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2.Oc1c(O)c(Cl)c2c(c1Cl)CCN(C(=S)NCCc1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C19H19Cl3N2O2S.C18H16Cl4N2O2S.C18H18Cl2N2O2S/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;19-12-2-1-9(7-13(12)20)3-5-23-18(27)24-6-4-10-11(8-24)15(22)17(26)16(25)14(10)21;1-10-2-4-11(5-3-10)8-21-18(25)22-7-6-12-13(9-22)15(20)17(24)16(23)14(12)19/h3-6,25-26H,1-2,7-10H2,(H,23,27);1-2,7,25-26H,3-6,8H2,(H,23,27);2-5,23-24H,6-9H2,1H3,(H,21,25)
InChIKeyKOWVEEZZNAJFMR-UHFFFAOYSA-N
MW1309.34 g/mol
LogP14.26
Rot. Bonds8

About 6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;5,8-dichloro-N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-6,7-dihydroxy-N-[(4-methylphenyl)methyl]-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;5,8-dichloro-N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-6,7-dihydroxy-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 159197818) has the molecular formula C55H53Cl9N6O6S3 and a molecular weight of 1309.34 g/mol. Its IUPAC name is 6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;5,8-dichloro-N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-6,7-dihydroxy-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;5,8-dichloro-N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-6,7-dihydroxy-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID159197818
Molecular FormulaC55H53Cl9N6O6S3
Molecular Weight1309.34 g/mol
Exact Mass1304.04
IUPAC Name6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;5,8-dichloro-N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-6,7-dihydroxy-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCc1ccc(CNC(=S)N2CCc3c(Cl)c(O)c(O)c(Cl)c3C2)cc1.Oc1c(O)c(Cl)c2c(c1Cl)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2.Oc1c(O)c(Cl)c2c(c1Cl)CCN(C(=S)NCCc1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C19H19Cl3N2O2S.C18H16Cl4N2O2S.C18H18Cl2N2O2S/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;19-12-2-1-9(7-13(12)20)3-5-23-18(27)24-6-4-10-11(8-24)15(22)17(26)16(25)14(10)21;1-10-2-4-11(5-3-10)8-21-18(25)22-7-6-12-13(9-22)15(20)17(24)16(23)14(12)19/h3-6,25-26H,1-2,7-10H2,(H,23,27);1-2,7,25-26H,3-6,8H2,(H,23,27);2-5,23-24H,6-9H2,1H3,(H,21,25)
InChIKeyKOWVEEZZNAJFMR-UHFFFAOYSA-N
XLogP14.26
TPSA167.19 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001309.34
LogP ≤ 514.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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'}

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

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Frequently Asked Questions

What is the IUPAC name of 6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;5,8-dichloro-N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-6,7-dihydroxy-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of 6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;5,8-dichloro-N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-6,7-dihydroxy-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 159197818) is 6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;5,8-dichloro-N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-6,7-dihydroxy-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for 6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;5,8-dichloro-N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-6,7-dihydroxy-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for 6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;5,8-dichloro-N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-6,7-dihydroxy-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is Cc1ccc(CNC(=S)N2CCc3c(Cl)c(O)c(O)c(Cl)c3C2)cc1.Oc1c(O)c(Cl)c2c(c1Cl)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2.Oc1c(O)c(Cl)c2c(c1Cl)CCN(C(=S)NCCc1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of 6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;5,8-dichloro-N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-6,7-dihydroxy-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is KOWVEEZZNAJFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl3N2O2S.C18H16Cl4N2O2S.C18H18Cl2N2O2S/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;19-12-2-1-9(7-13(12)20)3-5-23-18(27)24-6-4-10-11(8-24)15(22)17(26)16(25)14(10)21;1-10-2-4-11(5-3-10)8-21-18(25)22-7-6-12-13(9-22)15(20)17(24)16(23)14(12)19/h3-6,25-26H,1-2,7-10H2,(H,23,27);1-2,7,25-26H,3-6,8H2,(H,23,27);2-5,23-24H,6-9H2,1H3,(H,21,25).
What are the key properties of 6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;5,8-dichloro-N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-6,7-dihydroxy-N-[(4-methylphenyl)methyl]-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;5,8-dichloro-N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-6,7-dihydroxy-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 1309.34 g/mol, XLogP of 14.26, 8 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;5,8-dichloro-N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide;5,8-dichloro-6,7-dihydroxy-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 159197818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).