methyl N'-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-N-cyanocarbamimidothioate

C20H20N4OS — CID 169362366

IUPACmethyl N'-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-N-cyanocarbamimidothioate
SMILESCCC(C)c1ccc2oc(-c3ccc(/N=C(/NC#N)SC)cc3)nc2c1
InChIInChI=1S/C20H20N4OS/c1-4-13(2)15-7-10-18-17(11-15)24-19(25-18)14-5-8-16(9-6-14)23-20(26-3)22-12-21/h5-11,13H,4H2,1-3H3,(H,22,23)
InChIKeyIOGVBGDFHNLKKV-UHFFFAOYSA-N
MW364.47 g/mol
LogP5.43
Rot. Bonds4

About methyl N'-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-N-cyanocarbamimidothioate

methyl N'-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-N-cyanocarbamimidothioate (PubChem CID 169362366) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is methyl N'-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-N-cyanocarbamimidothioate
PubChem CID169362366
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Namemethyl N'-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-N-cyanocarbamimidothioate
SMILESCCC(C)c1ccc2oc(-c3ccc(/N=C(/NC#N)SC)cc3)nc2c1
InChIInChI=1S/C20H20N4OS/c1-4-13(2)15-7-10-18-17(11-15)24-19(25-18)14-5-8-16(9-6-14)23-20(26-3)22-12-21/h5-11,13H,4H2,1-3H3,(H,22,23)
InChIKeyIOGVBGDFHNLKKV-UHFFFAOYSA-N
XLogP5.43
TPSA74.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.47
LogP ≤ 55.43
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'}

Analyze methyl N'-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-N-cyanocarbamimidothioate with MolForge

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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-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
1-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)anilino]-3-chloropropan-2-ol
CID 168638504
N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2,2-diphenylacetamide
CID 28866087
methyl N-cyano-N'-[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]carbamimidothioate
CID 169363457
4-bromo-2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-methylphenol
CID 135938356
2-(1-adamantyl)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 3610006
5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylaniline
CID 40526857
4-[2-[2-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N-methyl-N-phenylaniline
CID 143952795
N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-chloro-4-methylbenzamide
CID 4633720
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide
CID 4631032

Frequently Asked Questions

What is the IUPAC name of methyl N'-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-N-cyanocarbamimidothioate (CID 169362366) is methyl N'-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-N-cyanocarbamimidothioate is CCC(C)c1ccc2oc(-c3ccc(/N=C(/NC#N)SC)cc3)nc2c1.
What is the InChIKey of methyl N'-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-N-cyanocarbamimidothioate?
The InChIKey is IOGVBGDFHNLKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-4-13(2)15-7-10-18-17(11-15)24-19(25-18)14-5-8-16(9-6-14)23-20(26-3)22-12-21/h5-11,13H,4H2,1-3H3,(H,22,23).
What are the key properties of methyl N'-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-N-cyanocarbamimidothioate?
methyl N'-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-N-cyanocarbamimidothioate has a molecular weight of 364.47 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169362366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).