6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-(2-phenylethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;methane

C58H67Cl3N6O5S3 — CID 161483719

IUPAC6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-(2-phenylethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;methane
SMILESC.Cc1ccc(CNC(=S)N2CCCc3cc(O)c(O)cc3C2)cc1.Oc1c(Cl)cc2c(c1Cl)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2.Oc1cc2c(cc1O)CN(C(=S)NCCc1ccccc1)CCC2
InChIInChI=1S/C19H19Cl3N2OS.2C19H22N2O2S.CH4/c20-14-5-3-12(4-6-14)7-8-23-19(26)24-9-1-2-15-13(11-24)10-16(21)18(25)17(15)22;1-13-4-6-14(7-5-13)11-20-19(24)21-8-2-3-15-9-17(22)18(23)10-16(15)12-21;22-17-11-15-7-4-10-21(13-16(15)12-18(17)23)19(24)20-9-8-14-5-2-1-3-6-14;/h3-6,10,25H,1-2,7-9,11H2,(H,23,26);4-7,9-10,22-23H,2-3,8,11-12H2,1H3,(H,20,24);1-3,5-6,11-12,22-23H,4,7-10,13H2,(H,20,24);1H4
InChIKeyWERXCXMGWXCDTD-UHFFFAOYSA-N
MW1130.77 g/mol
LogP12.05
Rot. Bonds8

About 6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-(2-phenylethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;methane

6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-(2-phenylethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;methane (PubChem CID 161483719) has the molecular formula C58H67Cl3N6O5S3 and a molecular weight of 1130.77 g/mol. Its IUPAC name is 6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-(2-phenylethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;methane.

Molecular Properties

Compound Name6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-(2-phenylethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;methane
PubChem CID161483719
Molecular FormulaC58H67Cl3N6O5S3
Molecular Weight1130.77 g/mol
Exact Mass1128.34
IUPAC Name6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-(2-phenylethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;methane
SMILESC.Cc1ccc(CNC(=S)N2CCCc3cc(O)c(O)cc3C2)cc1.Oc1c(Cl)cc2c(c1Cl)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2.Oc1cc2c(cc1O)CN(C(=S)NCCc1ccccc1)CCC2
InChIInChI=1S/C19H19Cl3N2OS.2C19H22N2O2S.CH4/c20-14-5-3-12(4-6-14)7-8-23-19(26)24-9-1-2-15-13(11-24)10-16(21)18(25)17(15)22;1-13-4-6-14(7-5-13)11-20-19(24)21-8-2-3-15-9-17(22)18(23)10-16(15)12-21;22-17-11-15-7-4-10-21(13-16(15)12-18(17)23)19(24)20-9-8-14-5-2-1-3-6-14;/h3-6,10,25H,1-2,7-9,11H2,(H,23,26);4-7,9-10,22-23H,2-3,8,11-12H2,1H3,(H,20,24);1-3,5-6,11-12,22-23H,4,7-10,13H2,(H,20,24);1H4
InChIKeyWERXCXMGWXCDTD-UHFFFAOYSA-N
XLogP12.05
TPSA146.96 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.77
LogP ≤ 512.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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 6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-(2-phenylethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-(2-phenylethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;methane?
The IUPAC name of 6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-(2-phenylethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;methane (CID 161483719) is 6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-(2-phenylethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;methane.
What is the SMILES notation for 6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-(2-phenylethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;methane?
The canonical SMILES for 6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-(2-phenylethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;methane is C.Cc1ccc(CNC(=S)N2CCCc3cc(O)c(O)cc3C2)cc1.Oc1c(Cl)cc2c(c1Cl)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2.Oc1cc2c(cc1O)CN(C(=S)NCCc1ccccc1)CCC2.
What is the InChIKey of 6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-(2-phenylethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;methane?
The InChIKey is WERXCXMGWXCDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl3N2OS.2C19H22N2O2S.CH4/c20-14-5-3-12(4-6-14)7-8-23-19(26)24-9-1-2-15-13(11-24)10-16(21)18(25)17(15)22;1-13-4-6-14(7-5-13)11-20-19(24)21-8-2-3-15-9-17(22)18(23)10-16(15)12-21;22-17-11-15-7-4-10-21(13-16(15)12-18(17)23)19(24)20-9-8-14-5-2-1-3-6-14;/h3-6,10,25H,1-2,7-9,11H2,(H,23,26);4-7,9-10,22-23H,2-3,8,11-12H2,1H3,(H,20,24);1-3,5-6,11-12,22-23H,4,7-10,13H2,(H,20,24);1H4.
What are the key properties of 6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-(2-phenylethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;methane?
6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-(2-phenylethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;methane has a molecular weight of 1130.77 g/mol, XLogP of 12.05, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-(2-phenylethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;methane is sourced from PubChem (CID 161483719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).