6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide

C19H19Cl3N2O2S — CID 11328278

IUPAC6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
SMILESOc1c(O)c(Cl)c2c(c1Cl)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2
InChIInChI=1S/C19H19Cl3N2O2S/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/h3-6,25-26H,1-2,7-10H2,(H,23,27)
InChIKeyADPNBQKOFCZDEJ-UHFFFAOYSA-N
MW445.80 g/mol
LogP4.92
Rot. Bonds3

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

6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide (PubChem CID 11328278) has the molecular formula C19H19Cl3N2O2S and a molecular weight of 445.80 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.

Molecular Properties

Compound Name6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
PubChem CID11328278
Molecular FormulaC19H19Cl3N2O2S
Molecular Weight445.80 g/mol
Exact Mass444.02
IUPAC Name6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
SMILESOc1c(O)c(Cl)c2c(c1Cl)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2
InChIInChI=1S/C19H19Cl3N2O2S/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/h3-6,25-26H,1-2,7-10H2,(H,23,27)
InChIKeyADPNBQKOFCZDEJ-UHFFFAOYSA-N
XLogP4.92
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.80
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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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?
The IUPAC name of 6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide (CID 11328278) is 6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-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?
The canonical SMILES for 6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide is Oc1c(O)c(Cl)c2c(c1Cl)CCCN(C(=S)NCCc1ccc(Cl)cc1)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?
The InChIKey is ADPNBQKOFCZDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl3N2O2S/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/h3-6,25-26H,1-2,7-10H2,(H,23,27).
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?
6,9-dichloro-N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide has a molecular weight of 445.80 g/mol, XLogP of 4.92, 3 rotatable bonds, 3 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 11328278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).