methyl N-cyano-N'-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)carbamimidothioate

C15H11N5OS — CID 169361343

IUPACmethyl N-cyano-N'-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)carbamimidothioate
SMILESCS/C(=N\c1ccc2oc(-c3ccccn3)nc2c1)NC#N
InChIInChI=1S/C15H11N5OS/c1-22-15(18-9-16)19-10-5-6-13-12(8-10)20-14(21-13)11-4-2-3-7-17-11/h2-8H,1H3,(H,18,19)
InChIKeyCJQZEHLOTCBCFY-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.31
Rot. Bonds2

About methyl N-cyano-N'-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)carbamimidothioate

methyl N-cyano-N'-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)carbamimidothioate (PubChem CID 169361343) has the molecular formula C15H11N5OS and a molecular weight of 309.35 g/mol. Its IUPAC name is methyl N-cyano-N'-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)carbamimidothioate
PubChem CID169361343
Molecular FormulaC15H11N5OS
Molecular Weight309.35 g/mol
Exact Mass309.07
IUPAC Namemethyl N-cyano-N'-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)carbamimidothioate
SMILESCS/C(=N\c1ccc2oc(-c3ccccn3)nc2c1)NC#N
InChIInChI=1S/C15H11N5OS/c1-22-15(18-9-16)19-10-5-6-13-12(8-10)20-14(21-13)11-4-2-3-7-17-11/h2-8H,1H3,(H,18,19)
InChIKeyCJQZEHLOTCBCFY-UHFFFAOYSA-N
XLogP3.31
TPSA87.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.31
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'-(2-phenyl-1,3-benzoxazol-6-yl)carbamimidothioate
CID 169362573
methyl N-cyano-N'-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]carbamimidothioate
CID 169361155
methyl N-cyano-N'-[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]carbamimidothioate
CID 169363457
methyl N'-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-N-cyanocarbamimidothioate
CID 169362366
5-methyl-2-pyridin-2-yl-1,3-benzoxazole
CID 12031006
5-phenyl-2-pyridin-2-yl-1,3-benzoxazole
CID 132598032
methyl N-cyano-N'-(2-methoxyquinolin-6-yl)carbamimidothioate
CID 169363016
methyl N-cyano-N'-[4-(2-pyridin-2-ylethoxy)phenyl]carbamimidothioate
CID 169363297
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
2-pyridin-2-yl-1,3-benzoxazole-5-carbaldehyde
CID 82158867
methyl N-cyano-N'-(2,3-dihydro-1H-indol-5-yl)carbamimidothioate
CID 169363510
methyl N'-[3-(1-benzofuran-2-carbonylamino)phenyl]-N-cyanocarbamimidothioate
CID 169361979

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)carbamimidothioate (CID 169361343) is methyl N-cyano-N'-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)carbamimidothioate is CS/C(=N\c1ccc2oc(-c3ccccn3)nc2c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)carbamimidothioate?
The InChIKey is CJQZEHLOTCBCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5OS/c1-22-15(18-9-16)19-10-5-6-13-12(8-10)20-14(21-13)11-4-2-3-7-17-11/h2-8H,1H3,(H,18,19).
What are the key properties of methyl N-cyano-N'-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)carbamimidothioate?
methyl N-cyano-N'-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)carbamimidothioate has a molecular weight of 309.35 g/mol, XLogP of 3.31, 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'-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)carbamimidothioate is sourced from PubChem (CID 169361343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).