3,5-dimethyl-1H-1,3,4-benzotriazepine-2-thione

C10H11N3S — CID 135577921

IUPAC3,5-dimethyl-1H-1,3,4-benzotriazepine-2-thione
SMILESCC1=NN(C)C(=S)Nc2ccccc21
InChIInChI=1S/C10H11N3S/c1-7-8-5-3-4-6-9(8)11-10(14)13(2)12-7/h3-6H,1-2H3,(H,11,14)
InChIKeyLIOSVYWOTRKEAG-UHFFFAOYSA-N
MW205.29 g/mol
LogP2.05
Rot. Bonds

About 3,5-dimethyl-1H-1,3,4-benzotriazepine-2-thione

3,5-dimethyl-1H-1,3,4-benzotriazepine-2-thione (PubChem CID 135577921) has the molecular formula C10H11N3S and a molecular weight of 205.29 g/mol. Its IUPAC name is 3,5-dimethyl-1H-1,3,4-benzotriazepine-2-thione.

Molecular Properties

Compound Name3,5-dimethyl-1H-1,3,4-benzotriazepine-2-thione
PubChem CID135577921
Molecular FormulaC10H11N3S
Molecular Weight205.29 g/mol
Exact Mass205.07
IUPAC Name3,5-dimethyl-1H-1,3,4-benzotriazepine-2-thione
SMILESCC1=NN(C)C(=S)Nc2ccccc21
InChIInChI=1S/C10H11N3S/c1-7-8-5-3-4-6-9(8)11-10(14)13(2)12-7/h3-6H,1-2H3,(H,11,14)
InChIKeyLIOSVYWOTRKEAG-UHFFFAOYSA-N
XLogP2.05
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.29
LogP ≤ 52.05
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 3,5-dimethyl-1H-1,3,4-benzotriazepine-2-thione?
The IUPAC name of 3,5-dimethyl-1H-1,3,4-benzotriazepine-2-thione (CID 135577921) is 3,5-dimethyl-1H-1,3,4-benzotriazepine-2-thione.
What is the SMILES notation for 3,5-dimethyl-1H-1,3,4-benzotriazepine-2-thione?
The canonical SMILES for 3,5-dimethyl-1H-1,3,4-benzotriazepine-2-thione is CC1=NN(C)C(=S)Nc2ccccc21.
What is the InChIKey of 3,5-dimethyl-1H-1,3,4-benzotriazepine-2-thione?
The InChIKey is LIOSVYWOTRKEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S/c1-7-8-5-3-4-6-9(8)11-10(14)13(2)12-7/h3-6H,1-2H3,(H,11,14).
What are the key properties of 3,5-dimethyl-1H-1,3,4-benzotriazepine-2-thione?
3,5-dimethyl-1H-1,3,4-benzotriazepine-2-thione has a molecular weight of 205.29 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1H-1,3,4-benzotriazepine-2-thione is sourced from PubChem (CID 135577921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).