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

C10H9N7S — CID 169360804

IUPACmethyl N-cyano-N'-[2-(tetrazol-1-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccccc1-n1cnnn1)NC#N
InChIInChI=1S/C10H9N7S/c1-18-10(12-6-11)14-8-4-2-3-5-9(8)17-7-13-15-16-17/h2-5,7H,1H3,(H,12,14)
InChIKeyJYIQQWXTOCVLQQ-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.08
Rot. Bonds2

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

methyl N-cyano-N'-[2-(tetrazol-1-yl)phenyl]carbamimidothioate (PubChem CID 169360804) has the molecular formula C10H9N7S and a molecular weight of 259.30 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-(tetrazol-1-yl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-(tetrazol-1-yl)phenyl]carbamimidothioate
PubChem CID169360804
Molecular FormulaC10H9N7S
Molecular Weight259.30 g/mol
Exact Mass259.06
IUPAC Namemethyl N-cyano-N'-[2-(tetrazol-1-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccccc1-n1cnnn1)NC#N
InChIInChI=1S/C10H9N7S/c1-18-10(12-6-11)14-8-4-2-3-5-9(8)17-7-13-15-16-17/h2-5,7H,1H3,(H,12,14)
InChIKeyJYIQQWXTOCVLQQ-UHFFFAOYSA-N
XLogP1.08
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.08
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'-[5-methyl-2-(tetrazol-1-yl)phenyl]carbamimidothioate
CID 169362483
methyl N-cyano-N'-[2-(2-oxopyrrolidin-1-yl)phenyl]carbamimidothioate
CID 169362300
methyl N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidothioate
CID 169360720
methyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate
CID 169361436
methyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate
CID 169362629
ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360189
4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]butanoic acid
CID 169364221
methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
CID 169360799
methyl N-cyano-N'-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]carbamimidothioate
CID 169362968
methyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate
CID 169364868
1-(2-methylsulfanylphenyl)tetrazole
CID 12777466
methyl N-cyano-N'-[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamimidothioate
CID 169363226

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-(tetrazol-1-yl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-(tetrazol-1-yl)phenyl]carbamimidothioate (CID 169360804) is methyl N-cyano-N'-[2-(tetrazol-1-yl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-(tetrazol-1-yl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-(tetrazol-1-yl)phenyl]carbamimidothioate is CS/C(=N\c1ccccc1-n1cnnn1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-(tetrazol-1-yl)phenyl]carbamimidothioate?
The InChIKey is JYIQQWXTOCVLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N7S/c1-18-10(12-6-11)14-8-4-2-3-5-9(8)17-7-13-15-16-17/h2-5,7H,1H3,(H,12,14).
What are the key properties of methyl N-cyano-N'-[2-(tetrazol-1-yl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[2-(tetrazol-1-yl)phenyl]carbamimidothioate has a molecular weight of 259.30 g/mol, XLogP of 1.08, 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'-[2-(tetrazol-1-yl)phenyl]carbamimidothioate is sourced from PubChem (CID 169360804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).