methyl N-cyano-N'-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamimidothioate

C17H16N6S — CID 169361987

IUPACmethyl N-cyano-N'-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamimidothioate
SMILESCS/C(=N\c1cc2nn(-c3ccc(C)cc3)nc2cc1C)NC#N
InChIInChI=1S/C17H16N6S/c1-11-4-6-13(7-5-11)23-21-15-8-12(2)14(9-16(15)22-23)20-17(24-3)19-10-18/h4-9H,1-3H3,(H,19,20)
InChIKeyUWZFTINCVDZPQG-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.46
Rot. Bonds2

About methyl N-cyano-N'-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamimidothioate

methyl N-cyano-N'-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamimidothioate (PubChem CID 169361987) has the molecular formula C17H16N6S and a molecular weight of 336.42 g/mol. Its IUPAC name is methyl N-cyano-N'-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamimidothioate
PubChem CID169361987
Molecular FormulaC17H16N6S
Molecular Weight336.42 g/mol
Exact Mass336.12
IUPAC Namemethyl N-cyano-N'-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamimidothioate
SMILESCS/C(=N\c1cc2nn(-c3ccc(C)cc3)nc2cc1C)NC#N
InChIInChI=1S/C17H16N6S/c1-11-4-6-13(7-5-11)23-21-15-8-12(2)14(9-16(15)22-23)20-17(24-3)19-10-18/h4-9H,1-3H3,(H,19,20)
InChIKeyUWZFTINCVDZPQG-UHFFFAOYSA-N
XLogP3.46
TPSA78.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-cyano-N'-(4-imidazol-1-yl-2-methylphenyl)carbamimidothioate
CID 169362031
methyl N-cyano-N'-[5-methyl-2-(tetrazol-1-yl)phenyl]carbamimidothioate
CID 169362483
methyl N-cyano-N'-(2-methyl-4-morpholin-4-ylphenyl)carbamimidothioate
CID 169360878
methyl N-cyano-N'-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]carbamimidothioate
CID 169362968
methyl N'-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-N-cyanocarbamimidothioate
CID 169362358
2-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]ethene-1,1,2-tricarbonitrile
CID 168607964
methyl N'-(5-acetamido-2-methylphenyl)-N-cyanocarbamimidothioate
CID 169360992
methyl N'-[2-(azepan-1-yl)-5-methylphenyl]-N-cyanocarbamimidothioate
CID 169361652
methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031
methyl N'-[2-chloro-5-(4-methylbenzoyl)phenyl]-N-cyanocarbamimidothioate
CID 169364626
methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate
CID 169361243
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamimidothioate (CID 169361987) is methyl N-cyano-N'-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamimidothioate is CS/C(=N\c1cc2nn(-c3ccc(C)cc3)nc2cc1C)NC#N.
What is the InChIKey of methyl N-cyano-N'-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamimidothioate?
The InChIKey is UWZFTINCVDZPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6S/c1-11-4-6-13(7-5-11)23-21-15-8-12(2)14(9-16(15)22-23)20-17(24-3)19-10-18/h4-9H,1-3H3,(H,19,20).
What are the key properties of methyl N-cyano-N'-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamimidothioate?
methyl N-cyano-N'-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamimidothioate has a molecular weight of 336.42 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamimidothioate is sourced from PubChem (CID 169361987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).