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

C20H24N2O3S — CID 11451579

IUPAC7,8-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
SMILESCOc1ccc(CCNC(=S)N2CCCc3cc(O)c(O)cc3C2)cc1
InChIInChI=1S/C20H24N2O3S/c1-25-17-6-4-14(5-7-17)8-9-21-20(26)22-10-2-3-15-11-18(23)19(24)12-16(15)13-22/h4-7,11-12,23-24H,2-3,8-10,13H2,1H3,(H,21,26)
InChIKeyBGXKPGMVWBWLNA-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.97
Rot. Bonds4

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

7,8-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide (PubChem CID 11451579) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 7,8-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide.

Molecular Properties

Compound Name7,8-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
PubChem CID11451579
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name7,8-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
SMILESCOc1ccc(CCNC(=S)N2CCCc3cc(O)c(O)cc3C2)cc1
InChIInChI=1S/C20H24N2O3S/c1-25-17-6-4-14(5-7-17)8-9-21-20(26)22-10-2-3-15-11-18(23)19(24)12-16(15)13-22/h4-7,11-12,23-24H,2-3,8-10,13H2,1H3,(H,21,26)
InChIKeyBGXKPGMVWBWLNA-UHFFFAOYSA-N
XLogP2.97
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
CID 58602676
7,8-dihydroxy-N-[2-(4-nitrophenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
CID 11474688
N-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 58602674
N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 11246492
N-[2-(4-methoxyphenyl)ethyl]-3,5-dimethylpiperidine-1-carbothioamide
CID 42992953
N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
CID 11574380
6,7-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 130446450
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
N-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 17375609
4-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 18206487
N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide
CID 4683668
4-(4-chlorophenyl)-1-(8-hydroxy-7-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butane-1-thione;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethylphenyl)butane-1-thione
CID 157485621

Frequently Asked Questions

What is the IUPAC name of 7,8-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide?
The IUPAC name of 7,8-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide (CID 11451579) is 7,8-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide.
What is the SMILES notation for 7,8-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide?
The canonical SMILES for 7,8-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide is COc1ccc(CCNC(=S)N2CCCc3cc(O)c(O)cc3C2)cc1.
What is the InChIKey of 7,8-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide?
The InChIKey is BGXKPGMVWBWLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-25-17-6-4-14(5-7-17)8-9-21-20(26)22-10-2-3-15-11-18(23)19(24)12-16(15)13-22/h4-7,11-12,23-24H,2-3,8-10,13H2,1H3,(H,21,26).
What are the key properties of 7,8-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide?
7,8-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide has a molecular weight of 372.49 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide is sourced from PubChem (CID 11451579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).