3-benzyl-5-(cyclohexylmethyl)-1-(4-nitrophenyl)-1,3,4-benzotriazepine-2-thione

C28H28N4O2S — CID 87814924

IUPAC3-benzyl-5-(cyclohexylmethyl)-1-(4-nitrophenyl)-1,3,4-benzotriazepine-2-thione
SMILESO=[N+]([O-])c1ccc(N2C(=S)N(Cc3ccccc3)N=C(CC3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C28H28N4O2S/c33-32(34)24-17-15-23(16-18-24)31-27-14-8-7-13-25(27)26(19-21-9-3-1-4-10-21)29-30(28(31)35)20-22-11-5-2-6-12-22/h2,5-8,11-18,21H,1,3-4,9-10,19-20H2
InChIKeyRYTGERYTJVQLBQ-UHFFFAOYSA-N
MW484.63 g/mol
LogP7.21
Rot. Bonds6

About 3-benzyl-5-(cyclohexylmethyl)-1-(4-nitrophenyl)-1,3,4-benzotriazepine-2-thione

3-benzyl-5-(cyclohexylmethyl)-1-(4-nitrophenyl)-1,3,4-benzotriazepine-2-thione (PubChem CID 87814924) has the molecular formula C28H28N4O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is 3-benzyl-5-(cyclohexylmethyl)-1-(4-nitrophenyl)-1,3,4-benzotriazepine-2-thione.

Molecular Properties

Compound Name3-benzyl-5-(cyclohexylmethyl)-1-(4-nitrophenyl)-1,3,4-benzotriazepine-2-thione
PubChem CID87814924
Molecular FormulaC28H28N4O2S
Molecular Weight484.63 g/mol
Exact Mass484.19
IUPAC Name3-benzyl-5-(cyclohexylmethyl)-1-(4-nitrophenyl)-1,3,4-benzotriazepine-2-thione
SMILESO=[N+]([O-])c1ccc(N2C(=S)N(Cc3ccccc3)N=C(CC3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C28H28N4O2S/c33-32(34)24-17-15-23(16-18-24)31-27-14-8-7-13-25(27)26(19-21-9-3-1-4-10-21)29-30(28(31)35)20-22-11-5-2-6-12-22/h2,5-8,11-18,21H,1,3-4,9-10,19-20H2
InChIKeyRYTGERYTJVQLBQ-UHFFFAOYSA-N
XLogP7.21
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-benzyl-5-(cyclohexylmethyl)-1-(4-nitrophenyl)-1,3,4-benzotriazepine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(cyclohexylmethyl)-1-(4-nitrophenyl)-1,3,4-benzotriazepine-2-thione?
The IUPAC name of 3-benzyl-5-(cyclohexylmethyl)-1-(4-nitrophenyl)-1,3,4-benzotriazepine-2-thione (CID 87814924) is 3-benzyl-5-(cyclohexylmethyl)-1-(4-nitrophenyl)-1,3,4-benzotriazepine-2-thione.
What is the SMILES notation for 3-benzyl-5-(cyclohexylmethyl)-1-(4-nitrophenyl)-1,3,4-benzotriazepine-2-thione?
The canonical SMILES for 3-benzyl-5-(cyclohexylmethyl)-1-(4-nitrophenyl)-1,3,4-benzotriazepine-2-thione is O=[N+]([O-])c1ccc(N2C(=S)N(Cc3ccccc3)N=C(CC3CCCCC3)c3ccccc32)cc1.
What is the InChIKey of 3-benzyl-5-(cyclohexylmethyl)-1-(4-nitrophenyl)-1,3,4-benzotriazepine-2-thione?
The InChIKey is RYTGERYTJVQLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2S/c33-32(34)24-17-15-23(16-18-24)31-27-14-8-7-13-25(27)26(19-21-9-3-1-4-10-21)29-30(28(31)35)20-22-11-5-2-6-12-22/h2,5-8,11-18,21H,1,3-4,9-10,19-20H2.
What are the key properties of 3-benzyl-5-(cyclohexylmethyl)-1-(4-nitrophenyl)-1,3,4-benzotriazepine-2-thione?
3-benzyl-5-(cyclohexylmethyl)-1-(4-nitrophenyl)-1,3,4-benzotriazepine-2-thione has a molecular weight of 484.63 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(cyclohexylmethyl)-1-(4-nitrophenyl)-1,3,4-benzotriazepine-2-thione is sourced from PubChem (CID 87814924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).