1-(3-aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepine-4-thione

C17H17N3O2S — CID 10639929

IUPAC1-(3-aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepine-4-thione
SMILESCOc1cc2c(cc1OC)C(c1cccc(N)c1)=NNC(=S)C2
InChIInChI=1S/C17H17N3O2S/c1-21-14-7-11-8-16(23)19-20-17(13(11)9-15(14)22-2)10-4-3-5-12(18)6-10/h3-7,9H,8,18H2,1-2H3,(H,19,23)
InChIKeyUXRNKXPXZFQXRL-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.51
Rot. Bonds3

About 1-(3-aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepine-4-thione

1-(3-aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepine-4-thione (PubChem CID 10639929) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-(3-aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepine-4-thione.

Molecular Properties

Compound Name1-(3-aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepine-4-thione
PubChem CID10639929
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name1-(3-aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepine-4-thione
SMILESCOc1cc2c(cc1OC)C(c1cccc(N)c1)=NNC(=S)C2
InChIInChI=1S/C17H17N3O2S/c1-21-14-7-11-8-16(23)19-20-17(13(11)9-15(14)22-2)10-4-3-5-12(18)6-10/h3-7,9H,8,18H2,1-2H3,(H,19,23)
InChIKeyUXRNKXPXZFQXRL-UHFFFAOYSA-N
XLogP2.51
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepine-4-thione?
The IUPAC name of 1-(3-aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepine-4-thione (CID 10639929) is 1-(3-aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepine-4-thione.
What is the SMILES notation for 1-(3-aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepine-4-thione?
The canonical SMILES for 1-(3-aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepine-4-thione is COc1cc2c(cc1OC)C(c1cccc(N)c1)=NNC(=S)C2.
What is the InChIKey of 1-(3-aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepine-4-thione?
The InChIKey is UXRNKXPXZFQXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-21-14-7-11-8-16(23)19-20-17(13(11)9-15(14)22-2)10-4-3-5-12(18)6-10/h3-7,9H,8,18H2,1-2H3,(H,19,23).
What are the key properties of 1-(3-aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepine-4-thione?
1-(3-aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepine-4-thione has a molecular weight of 327.41 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepine-4-thione is sourced from PubChem (CID 10639929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).