7,8-dihydroxy-N-[2-(4-nitrophenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide

C19H21N3O4S — CID 11474688

IUPAC7,8-dihydroxy-N-[2-(4-nitrophenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
SMILESO=[N+]([O-])c1ccc(CCNC(=S)N2CCCc3cc(O)c(O)cc3C2)cc1
InChIInChI=1S/C19H21N3O4S/c23-17-10-14-2-1-9-21(12-15(14)11-18(17)24)19(27)20-8-7-13-3-5-16(6-4-13)22(25)26/h3-6,10-11,23-24H,1-2,7-9,12H2,(H,20,27)
InChIKeyBUJIZPFPLIHWGD-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.87
Rot. Bonds4

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

7,8-dihydroxy-N-[2-(4-nitrophenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide (PubChem CID 11474688) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 7,8-dihydroxy-N-[2-(4-nitrophenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide.

Molecular Properties

Compound Name7,8-dihydroxy-N-[2-(4-nitrophenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
PubChem CID11474688
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name7,8-dihydroxy-N-[2-(4-nitrophenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
SMILESO=[N+]([O-])c1ccc(CCNC(=S)N2CCCc3cc(O)c(O)cc3C2)cc1
InChIInChI=1S/C19H21N3O4S/c23-17-10-14-2-1-9-21(12-15(14)11-18(17)24)19(27)20-8-7-13-3-5-16(6-4-13)22(25)26/h3-6,10-11,23-24H,1-2,7-9,12H2,(H,20,27)
InChIKeyBUJIZPFPLIHWGD-UHFFFAOYSA-N
XLogP2.87
TPSA98.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8-dihydroxy-N-[2-(4-nitrophenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide?
The IUPAC name of 7,8-dihydroxy-N-[2-(4-nitrophenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide (CID 11474688) is 7,8-dihydroxy-N-[2-(4-nitrophenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide.
What is the SMILES notation for 7,8-dihydroxy-N-[2-(4-nitrophenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide?
The canonical SMILES for 7,8-dihydroxy-N-[2-(4-nitrophenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide is O=[N+]([O-])c1ccc(CCNC(=S)N2CCCc3cc(O)c(O)cc3C2)cc1.
What is the InChIKey of 7,8-dihydroxy-N-[2-(4-nitrophenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide?
The InChIKey is BUJIZPFPLIHWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c23-17-10-14-2-1-9-21(12-15(14)11-18(17)24)19(27)20-8-7-13-3-5-16(6-4-13)22(25)26/h3-6,10-11,23-24H,1-2,7-9,12H2,(H,20,27).
What are the key properties of 7,8-dihydroxy-N-[2-(4-nitrophenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide?
7,8-dihydroxy-N-[2-(4-nitrophenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide has a molecular weight of 387.46 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-N-[2-(4-nitrophenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide is sourced from PubChem (CID 11474688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).