5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,3,4-benzotriazepine-2-thione

C23H20ClN3O2S — CID 135703259

IUPAC5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,3,4-benzotriazepine-2-thione
SMILESCOc1ccc(CN2N=C(c3ccc(Cl)cc3)c3ccccc3NC2=S)cc1OC
InChIInChI=1S/C23H20ClN3O2S/c1-28-20-12-7-15(13-21(20)29-2)14-27-23(30)25-19-6-4-3-5-18(19)22(26-27)16-8-10-17(24)11-9-16/h3-13H,14H2,1-2H3,(H,25,30)
InChIKeyQUNDUYLLJVCJKN-UHFFFAOYSA-N
MW437.95 g/mol
LogP5.32
Rot. Bonds5

About 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,3,4-benzotriazepine-2-thione

5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,3,4-benzotriazepine-2-thione (PubChem CID 135703259) has the molecular formula C23H20ClN3O2S and a molecular weight of 437.95 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,3,4-benzotriazepine-2-thione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,3,4-benzotriazepine-2-thione
PubChem CID135703259
Molecular FormulaC23H20ClN3O2S
Molecular Weight437.95 g/mol
Exact Mass437.10
IUPAC Name5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,3,4-benzotriazepine-2-thione
SMILESCOc1ccc(CN2N=C(c3ccc(Cl)cc3)c3ccccc3NC2=S)cc1OC
InChIInChI=1S/C23H20ClN3O2S/c1-28-20-12-7-15(13-21(20)29-2)14-27-23(30)25-19-6-4-3-5-18(19)22(26-27)16-8-10-17(24)11-9-16/h3-13H,14H2,1-2H3,(H,25,30)
InChIKeyQUNDUYLLJVCJKN-UHFFFAOYSA-N
XLogP5.32
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.95
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,3,4-benzotriazepine-2-thione?
The IUPAC name of 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,3,4-benzotriazepine-2-thione (CID 135703259) is 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,3,4-benzotriazepine-2-thione.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,3,4-benzotriazepine-2-thione?
The canonical SMILES for 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,3,4-benzotriazepine-2-thione is COc1ccc(CN2N=C(c3ccc(Cl)cc3)c3ccccc3NC2=S)cc1OC.
What is the InChIKey of 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,3,4-benzotriazepine-2-thione?
The InChIKey is QUNDUYLLJVCJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2S/c1-28-20-12-7-15(13-21(20)29-2)14-27-23(30)25-19-6-4-3-5-18(19)22(26-27)16-8-10-17(24)11-9-16/h3-13H,14H2,1-2H3,(H,25,30).
What are the key properties of 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,3,4-benzotriazepine-2-thione?
5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,3,4-benzotriazepine-2-thione has a molecular weight of 437.95 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,3,4-benzotriazepine-2-thione is sourced from PubChem (CID 135703259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).