methyl N-cyano-N'-(2-phenyl-1,3-benzoxazol-6-yl)carbamimidothioate

C16H12N4OS — CID 169362573

IUPACmethyl N-cyano-N'-(2-phenyl-1,3-benzoxazol-6-yl)carbamimidothioate
SMILESCS/C(=N\c1ccc2nc(-c3ccccc3)oc2c1)NC#N
InChIInChI=1S/C16H12N4OS/c1-22-16(18-10-17)19-12-7-8-13-14(9-12)21-15(20-13)11-5-3-2-4-6-11/h2-9H,1H3,(H,18,19)
InChIKeyUHINJZXRBPLWAH-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.92
Rot. Bonds2

About methyl N-cyano-N'-(2-phenyl-1,3-benzoxazol-6-yl)carbamimidothioate

methyl N-cyano-N'-(2-phenyl-1,3-benzoxazol-6-yl)carbamimidothioate (PubChem CID 169362573) has the molecular formula C16H12N4OS and a molecular weight of 308.37 g/mol. Its IUPAC name is methyl N-cyano-N'-(2-phenyl-1,3-benzoxazol-6-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(2-phenyl-1,3-benzoxazol-6-yl)carbamimidothioate
PubChem CID169362573
Molecular FormulaC16H12N4OS
Molecular Weight308.37 g/mol
Exact Mass308.07
IUPAC Namemethyl N-cyano-N'-(2-phenyl-1,3-benzoxazol-6-yl)carbamimidothioate
SMILESCS/C(=N\c1ccc2nc(-c3ccccc3)oc2c1)NC#N
InChIInChI=1S/C16H12N4OS/c1-22-16(18-10-17)19-12-7-8-13-14(9-12)21-15(20-13)11-5-3-2-4-6-11/h2-9H,1H3,(H,18,19)
InChIKeyUHINJZXRBPLWAH-UHFFFAOYSA-N
XLogP3.92
TPSA74.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methylphenyl)-1,3-benzoxazol-6-yl]carbamimidothioate
CID 169361155
methyl N-cyano-N'-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)carbamimidothioate
CID 169361343
methyl N-cyano-N'-[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]carbamimidothioate
CID 169363457
methyl N-cyano-N'-[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]carbamimidothioate
CID 169360501
methyl N-cyano-N'-(2-methoxyquinolin-6-yl)carbamimidothioate
CID 169363016
methyl N-cyano-N'-[3-(3-fluorophenyl)phenyl]carbamimidothioate
CID 169363775
methyl N-cyano-N'-(3-methyl-4-phenylsulfanylphenyl)carbamimidothioate
CID 129016016
methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169362660
N-[(2-phenyl-1,3-benzoxazol-6-yl)methyl]ethanamine
CID 82357516
2-[[(2-phenyl-1,3-benzoxazol-6-yl)amino]methylidene]propanedinitrile
CID 56696672
methyl N-cyano-N'-(1H-indazol-6-yl)carbamimidothioate
CID 169360243
methyl N-cyano-N'-[3-(1H-imidazol-5-yl)phenyl]carbamimidothioate
CID 91622901

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(2-phenyl-1,3-benzoxazol-6-yl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(2-phenyl-1,3-benzoxazol-6-yl)carbamimidothioate (CID 169362573) is methyl N-cyano-N'-(2-phenyl-1,3-benzoxazol-6-yl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(2-phenyl-1,3-benzoxazol-6-yl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(2-phenyl-1,3-benzoxazol-6-yl)carbamimidothioate is CS/C(=N\c1ccc2nc(-c3ccccc3)oc2c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-(2-phenyl-1,3-benzoxazol-6-yl)carbamimidothioate?
The InChIKey is UHINJZXRBPLWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4OS/c1-22-16(18-10-17)19-12-7-8-13-14(9-12)21-15(20-13)11-5-3-2-4-6-11/h2-9H,1H3,(H,18,19).
What are the key properties of methyl N-cyano-N'-(2-phenyl-1,3-benzoxazol-6-yl)carbamimidothioate?
methyl N-cyano-N'-(2-phenyl-1,3-benzoxazol-6-yl)carbamimidothioate has a molecular weight of 308.37 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(2-phenyl-1,3-benzoxazol-6-yl)carbamimidothioate is sourced from PubChem (CID 169362573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).