methyl N-cyano-N'-[5-methyl-2-(tetrazol-1-yl)phenyl]carbamimidothioate

C11H11N7S — CID 169362483

IUPACmethyl N-cyano-N'-[5-methyl-2-(tetrazol-1-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cc(C)ccc1-n1cnnn1)NC#N
InChIInChI=1S/C11H11N7S/c1-8-3-4-10(18-7-14-16-17-18)9(5-8)15-11(19-2)13-6-12/h3-5,7H,1-2H3,(H,13,15)
InChIKeyFHZHOFSTERTZPD-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.39
Rot. Bonds2

About methyl N-cyano-N'-[5-methyl-2-(tetrazol-1-yl)phenyl]carbamimidothioate

methyl N-cyano-N'-[5-methyl-2-(tetrazol-1-yl)phenyl]carbamimidothioate (PubChem CID 169362483) has the molecular formula C11H11N7S and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl N-cyano-N'-[5-methyl-2-(tetrazol-1-yl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[5-methyl-2-(tetrazol-1-yl)phenyl]carbamimidothioate
PubChem CID169362483
Molecular FormulaC11H11N7S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Namemethyl N-cyano-N'-[5-methyl-2-(tetrazol-1-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cc(C)ccc1-n1cnnn1)NC#N
InChIInChI=1S/C11H11N7S/c1-8-3-4-10(18-7-14-16-17-18)9(5-8)15-11(19-2)13-6-12/h3-5,7H,1-2H3,(H,13,15)
InChIKeyFHZHOFSTERTZPD-UHFFFAOYSA-N
XLogP1.39
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.39
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-(tetrazol-1-yl)phenyl]carbamimidothioate
CID 169360804
methyl N'-[2-(azepan-1-yl)-5-methylphenyl]-N-cyanocarbamimidothioate
CID 169361652
2-[5-methyl-2-(tetrazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608461
methyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate
CID 169361436
methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate
CID 169360231
4-(azepan-1-yl)-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid
CID 169361009
methyl N-cyano-N'-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]carbamimidothioate
CID 169362968
methyl N-cyano-N'-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]carbamimidothioate
CID 169362329
methyl N'-[2-chloro-5-(4-methylbenzoyl)phenyl]-N-cyanocarbamimidothioate
CID 169364626
methyl N-cyano-N'-(5-cyano-2-piperidin-1-ylphenyl)carbamimidothioate
CID 169364058
1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-fluorophenyl]pyrazole-3-carboxylic acid
CID 169363797
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[5-methyl-2-(tetrazol-1-yl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[5-methyl-2-(tetrazol-1-yl)phenyl]carbamimidothioate (CID 169362483) is methyl N-cyano-N'-[5-methyl-2-(tetrazol-1-yl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[5-methyl-2-(tetrazol-1-yl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[5-methyl-2-(tetrazol-1-yl)phenyl]carbamimidothioate is CS/C(=N\c1cc(C)ccc1-n1cnnn1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[5-methyl-2-(tetrazol-1-yl)phenyl]carbamimidothioate?
The InChIKey is FHZHOFSTERTZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N7S/c1-8-3-4-10(18-7-14-16-17-18)9(5-8)15-11(19-2)13-6-12/h3-5,7H,1-2H3,(H,13,15).
What are the key properties of methyl N-cyano-N'-[5-methyl-2-(tetrazol-1-yl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[5-methyl-2-(tetrazol-1-yl)phenyl]carbamimidothioate has a molecular weight of 273.33 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[5-methyl-2-(tetrazol-1-yl)phenyl]carbamimidothioate is sourced from PubChem (CID 169362483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).