methyl N-cyano-N'-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]carbamimidothioate

C17H14N4OS — CID 169361155

IUPACmethyl N-cyano-N'-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]carbamimidothioate
SMILESCS/C(=N\c1ccc2nc(-c3ccc(C)cc3)oc2c1)NC#N
InChIInChI=1S/C17H14N4OS/c1-11-3-5-12(6-4-11)16-21-14-8-7-13(9-15(14)22-16)20-17(23-2)19-10-18/h3-9H,1-2H3,(H,19,20)
InChIKeyUASJWJMIINYFPA-UHFFFAOYSA-N
MW322.39 g/mol
LogP4.22
Rot. Bonds2

About methyl N-cyano-N'-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]carbamimidothioate

methyl N-cyano-N'-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]carbamimidothioate (PubChem CID 169361155) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]carbamimidothioate
PubChem CID169361155
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Namemethyl N-cyano-N'-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]carbamimidothioate
SMILESCS/C(=N\c1ccc2nc(-c3ccc(C)cc3)oc2c1)NC#N
InChIInChI=1S/C17H14N4OS/c1-11-3-5-12(6-4-11)16-21-14-8-7-13(9-15(14)22-16)20-17(23-2)19-10-18/h3-9H,1-2H3,(H,19,20)
InChIKeyUASJWJMIINYFPA-UHFFFAOYSA-N
XLogP4.22
TPSA74.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 54.22
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-phenyl-1,3-benzoxazol-6-yl)carbamimidothioate
CID 169362573
methyl N-cyano-N'-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)carbamimidothioate
CID 169361343
methyl N'-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-N-cyanocarbamimidothioate
CID 169362366
methyl N-cyano-N'-(2-methoxyquinolin-6-yl)carbamimidothioate
CID 169363016
2-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile
CID 169338360
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N-cyano-N'-[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]carbamimidothioate
CID 169363457
methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 17100800
methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate
CID 169361473
methyl N-cyano-N'-(1H-indazol-6-yl)carbamimidothioate
CID 169360243
methyl N-cyano-N'-(2,3-dihydro-1H-indol-5-yl)carbamimidothioate
CID 169363510

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]carbamimidothioate (CID 169361155) is methyl N-cyano-N'-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]carbamimidothioate is CS/C(=N\c1ccc2nc(-c3ccc(C)cc3)oc2c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]carbamimidothioate?
The InChIKey is UASJWJMIINYFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-11-3-5-12(6-4-11)16-21-14-8-7-13(9-15(14)22-16)20-17(23-2)19-10-18/h3-9H,1-2H3,(H,19,20).
What are the key properties of methyl N-cyano-N'-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]carbamimidothioate?
methyl N-cyano-N'-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]carbamimidothioate has a molecular weight of 322.39 g/mol, XLogP of 4.22, 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-(4-methylphenyl)-1,3-benzoxazol-6-yl]carbamimidothioate is sourced from PubChem (CID 169361155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).