3-methyl-5-phenyl-1H-1,3,4-benzotriazepine-2-thione

C15H13N3S — CID 135577923

IUPAC3-methyl-5-phenyl-1H-1,3,4-benzotriazepine-2-thione
SMILESCN1N=C(c2ccccc2)c2ccccc2NC1=S
InChIInChI=1S/C15H13N3S/c1-18-15(19)16-13-10-6-5-9-12(13)14(17-18)11-7-3-2-4-8-11/h2-10H,1H3,(H,16,19)
InChIKeyXNOPFQRIRRKTBZ-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.08
Rot. Bonds1

About 3-methyl-5-phenyl-1H-1,3,4-benzotriazepine-2-thione

3-methyl-5-phenyl-1H-1,3,4-benzotriazepine-2-thione (PubChem CID 135577923) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 3-methyl-5-phenyl-1H-1,3,4-benzotriazepine-2-thione.

Molecular Properties

Compound Name3-methyl-5-phenyl-1H-1,3,4-benzotriazepine-2-thione
PubChem CID135577923
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name3-methyl-5-phenyl-1H-1,3,4-benzotriazepine-2-thione
SMILESCN1N=C(c2ccccc2)c2ccccc2NC1=S
InChIInChI=1S/C15H13N3S/c1-18-15(19)16-13-10-6-5-9-12(13)14(17-18)11-7-3-2-4-8-11/h2-10H,1H3,(H,16,19)
InChIKeyXNOPFQRIRRKTBZ-UHFFFAOYSA-N
XLogP3.08
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-methyl-5-phenyl-1H-1,3,4-benzotriazepine-2-thione?
The IUPAC name of 3-methyl-5-phenyl-1H-1,3,4-benzotriazepine-2-thione (CID 135577923) is 3-methyl-5-phenyl-1H-1,3,4-benzotriazepine-2-thione.
What is the SMILES notation for 3-methyl-5-phenyl-1H-1,3,4-benzotriazepine-2-thione?
The canonical SMILES for 3-methyl-5-phenyl-1H-1,3,4-benzotriazepine-2-thione is CN1N=C(c2ccccc2)c2ccccc2NC1=S.
What is the InChIKey of 3-methyl-5-phenyl-1H-1,3,4-benzotriazepine-2-thione?
The InChIKey is XNOPFQRIRRKTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c1-18-15(19)16-13-10-6-5-9-12(13)14(17-18)11-7-3-2-4-8-11/h2-10H,1H3,(H,16,19).
What are the key properties of 3-methyl-5-phenyl-1H-1,3,4-benzotriazepine-2-thione?
3-methyl-5-phenyl-1H-1,3,4-benzotriazepine-2-thione has a molecular weight of 267.36 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-phenyl-1H-1,3,4-benzotriazepine-2-thione is sourced from PubChem (CID 135577923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).