methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate

C11H10N6S — CID 169361243

IUPACmethyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(-n2nccn2)c1)NC#N
InChIInChI=1S/C11H10N6S/c1-18-11(13-8-12)16-9-3-2-4-10(7-9)17-14-5-6-15-17/h2-7H,1H3,(H,13,16)
InChIKeyFVUHHIVKAQCRBY-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.69
Rot. Bonds2

About methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate

methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate (PubChem CID 169361243) has the molecular formula C11H10N6S and a molecular weight of 258.31 g/mol. Its IUPAC name is methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate
PubChem CID169361243
Molecular FormulaC11H10N6S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Namemethyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(-n2nccn2)c1)NC#N
InChIInChI=1S/C11H10N6S/c1-18-11(13-8-12)16-9-3-2-4-10(7-9)17-14-5-6-15-17/h2-7H,1H3,(H,13,16)
InChIKeyFVUHHIVKAQCRBY-UHFFFAOYSA-N
XLogP1.69
TPSA78.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.69
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'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N-cyano-N'-[3-(2-methyl-5-oxo-4H-imidazol-1-yl)phenyl]carbamimidothioate
CID 169364857
methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate
CID 90070799
methyl N'-[3-[acetyl(methyl)amino]phenyl]-N-cyanocarbamimidothioate
CID 169360746
methyl N-cyano-N'-[3-(1-methylpyrazol-3-yl)phenyl]carbamimidothioate
CID 169364351
methyl N-cyano-N'-[3-(3-fluorophenyl)phenyl]carbamimidothioate
CID 169363775
methyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate
CID 169361436
methyl N'-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-N-cyanocarbamimidothioate
CID 169362699
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
methyl N'-[3-(2-amino-2-oxoethyl)phenyl]-N-cyanocarbamimidothioate
CID 169361401
methyl N-cyano-N'-[3-(furan-2-yl)phenyl]carbamimidothioate
CID 169361398
methyl N-cyano-N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]carbamimidothioate
CID 169364799

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate (CID 169361243) is methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate is CS/C(=N\c1cccc(-n2nccn2)c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate?
The InChIKey is FVUHHIVKAQCRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6S/c1-18-11(13-8-12)16-9-3-2-4-10(7-9)17-14-5-6-15-17/h2-7H,1H3,(H,13,16).
What are the key properties of methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate has a molecular weight of 258.31 g/mol, XLogP of 1.69, 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'-[3-(triazol-2-yl)phenyl]carbamimidothioate is sourced from PubChem (CID 169361243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).