methyl N'-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-N-cyanocarbamimidothioate

C16H13ClN6OS — CID 169362358

IUPACmethyl N'-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-N-cyanocarbamimidothioate
SMILESCOc1ccc(-n2nc3ccc(/N=C(/NC#N)SC)cc3n2)cc1Cl
InChIInChI=1S/C16H13ClN6OS/c1-24-15-6-4-11(8-12(15)17)23-21-13-5-3-10(7-14(13)22-23)20-16(25-2)19-9-18/h3-8H,1-2H3,(H,19,20)
InChIKeyDMMFAQMRFXDYFU-UHFFFAOYSA-N
MW372.84 g/mol
LogP3.50
Rot. Bonds3

About methyl N'-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-N-cyanocarbamimidothioate

methyl N'-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-N-cyanocarbamimidothioate (PubChem CID 169362358) has the molecular formula C16H13ClN6OS and a molecular weight of 372.84 g/mol. Its IUPAC name is methyl N'-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-N-cyanocarbamimidothioate
PubChem CID169362358
Molecular FormulaC16H13ClN6OS
Molecular Weight372.84 g/mol
Exact Mass372.06
IUPAC Namemethyl N'-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-N-cyanocarbamimidothioate
SMILESCOc1ccc(-n2nc3ccc(/N=C(/NC#N)SC)cc3n2)cc1Cl
InChIInChI=1S/C16H13ClN6OS/c1-24-15-6-4-11(8-12(15)17)23-21-13-5-3-10(7-14(13)22-23)20-16(25-2)19-9-18/h3-8H,1-2H3,(H,19,20)
InChIKeyDMMFAQMRFXDYFU-UHFFFAOYSA-N
XLogP3.50
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.84
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'-(2-methoxyquinolin-6-yl)carbamimidothioate
CID 169363016
methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate
CID 169361243
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]methanesulfonamide
CID 1091853
methyl N-cyano-N'-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamimidothioate
CID 169361987
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3,5-dimethoxybenzamide
CID 17220209
methyl N-cyano-N'-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]carbamimidothioate
CID 169362849
methyl N-cyano-N'-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]carbamimidothioate
CID 169361093
2,3-dichloro-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]benzamide
CID 17220198
methyl N'-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169363676
5-[[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538677
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2,4-dimethoxybenzamide
CID 17027052

Frequently Asked Questions

What is the IUPAC name of methyl N'-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-N-cyanocarbamimidothioate (CID 169362358) is methyl N'-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-N-cyanocarbamimidothioate is COc1ccc(-n2nc3ccc(/N=C(/NC#N)SC)cc3n2)cc1Cl.
What is the InChIKey of methyl N'-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-N-cyanocarbamimidothioate?
The InChIKey is DMMFAQMRFXDYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN6OS/c1-24-15-6-4-11(8-12(15)17)23-21-13-5-3-10(7-14(13)22-23)20-16(25-2)19-9-18/h3-8H,1-2H3,(H,19,20).
What are the key properties of methyl N'-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-N-cyanocarbamimidothioate?
methyl N'-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-N-cyanocarbamimidothioate has a molecular weight of 372.84 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169362358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).