methyl N-(benzotriazol-1-ylmethyl)benzenecarboximidothioate

C15H14N4S — CID 3588573

IUPACmethyl N-(benzotriazol-1-ylmethyl)benzenecarboximidothioate
SMILESCSC(=NCn1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C15H14N4S/c1-20-15(12-7-3-2-4-8-12)16-11-19-14-10-6-5-9-13(14)17-18-19/h2-10H,11H2,1H3
InChIKeyFDXZSLPIGQSNKK-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.20
Rot. Bonds3

About methyl N-(benzotriazol-1-ylmethyl)benzenecarboximidothioate

methyl N-(benzotriazol-1-ylmethyl)benzenecarboximidothioate (PubChem CID 3588573) has the molecular formula C15H14N4S and a molecular weight of 282.37 g/mol. Its IUPAC name is methyl N-(benzotriazol-1-ylmethyl)benzenecarboximidothioate.

Molecular Properties

Compound Namemethyl N-(benzotriazol-1-ylmethyl)benzenecarboximidothioate
PubChem CID3588573
Molecular FormulaC15H14N4S
Molecular Weight282.37 g/mol
Exact Mass282.09
IUPAC Namemethyl N-(benzotriazol-1-ylmethyl)benzenecarboximidothioate
SMILESCSC(=NCn1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C15H14N4S/c1-20-15(12-7-3-2-4-8-12)16-11-19-14-10-6-5-9-13(14)17-18-19/h2-10H,11H2,1H3
InChIKeyFDXZSLPIGQSNKK-UHFFFAOYSA-N
XLogP3.20
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-(benzotriazol-1-ylmethyl)benzenecarboximidothioate with MolForge

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

Launch Full Analysis

Related Compounds

(E)-2-(benzotriazol-1-yl)-N-[(Z)-[2-(benzotriazol-1-yl)-1-phenylethylidene]amino]-1-phenylethanimine
CID 6525569
1-(2-methylsulfanylethyl)benzotriazole
CID 131018915
3-(benzotriazol-1-yl)-1-phenylpropan-1-one
CID 3759222
1,3-bis(benzotriazol-1-ylmethyl)-1,3-dimethylurea
CID 3839558
2-(benzotriazol-1-yl)-N-[(Z)-1-phenylpropylideneamino]acetamide
CID 6523910
N-[1,3-bis(benzotriazol-1-yl)propyl]benzamide
CID 4564870
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
3-(benzotriazol-1-yl)propane-1,1-diol
CID 66686231
2-(benzotriazol-1-ylmethyl)-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylguanidine
CID 3825973
(E)-N-(benzotriazol-1-ylmethyl)-1-(3,4-dimethoxyphenyl)methanimine
CID 51064344
N-(benzotriazol-1-ylmethyl)-N-benzylbenzamide
CID 3739588
acetic acid;1-octylbenzotriazole
CID 175150004

Frequently Asked Questions

What is the IUPAC name of methyl N-(benzotriazol-1-ylmethyl)benzenecarboximidothioate?
The IUPAC name of methyl N-(benzotriazol-1-ylmethyl)benzenecarboximidothioate (CID 3588573) is methyl N-(benzotriazol-1-ylmethyl)benzenecarboximidothioate.
What is the SMILES notation for methyl N-(benzotriazol-1-ylmethyl)benzenecarboximidothioate?
The canonical SMILES for methyl N-(benzotriazol-1-ylmethyl)benzenecarboximidothioate is CSC(=NCn1nnc2ccccc21)c1ccccc1.
What is the InChIKey of methyl N-(benzotriazol-1-ylmethyl)benzenecarboximidothioate?
The InChIKey is FDXZSLPIGQSNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S/c1-20-15(12-7-3-2-4-8-12)16-11-19-14-10-6-5-9-13(14)17-18-19/h2-10H,11H2,1H3.
What are the key properties of methyl N-(benzotriazol-1-ylmethyl)benzenecarboximidothioate?
methyl N-(benzotriazol-1-ylmethyl)benzenecarboximidothioate has a molecular weight of 282.37 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(benzotriazol-1-ylmethyl)benzenecarboximidothioate is sourced from PubChem (CID 3588573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).