[4-(1-benzoxepine-4-carbonylamino)phenyl] thiocyanate

C18H12N2O2S — CID 16648768

IUPAC[4-(1-benzoxepine-4-carbonylamino)phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)C2=Cc3ccccc3OC=C2)cc1
InChIInChI=1S/C18H12N2O2S/c19-12-23-16-7-5-15(6-8-16)20-18(21)14-9-10-22-17-4-2-1-3-13(17)11-14/h1-11H,(H,20,21)
InChIKeyBWCZXMNBZLCUFB-UHFFFAOYSA-N
MW320.37 g/mol
LogP4.19
Rot. Bonds3

About [4-(1-benzoxepine-4-carbonylamino)phenyl] thiocyanate

[4-(1-benzoxepine-4-carbonylamino)phenyl] thiocyanate (PubChem CID 16648768) has the molecular formula C18H12N2O2S and a molecular weight of 320.37 g/mol. Its IUPAC name is [4-(1-benzoxepine-4-carbonylamino)phenyl] thiocyanate.

Molecular Properties

Compound Name[4-(1-benzoxepine-4-carbonylamino)phenyl] thiocyanate
PubChem CID16648768
Molecular FormulaC18H12N2O2S
Molecular Weight320.37 g/mol
Exact Mass320.06
IUPAC Name[4-(1-benzoxepine-4-carbonylamino)phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)C2=Cc3ccccc3OC=C2)cc1
InChIInChI=1S/C18H12N2O2S/c19-12-23-16-7-5-15(6-8-16)20-18(21)14-9-10-22-17-4-2-1-3-13(17)11-14/h1-11H,(H,20,21)
InChIKeyBWCZXMNBZLCUFB-UHFFFAOYSA-N
XLogP4.19
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-(2-oxochromen-7-yl)-1-benzoxepine-4-carboxamide
CID 16648760
[4-[(2-hydroxyphenyl)carbamoylamino]phenyl] thiocyanate
CID 108871509
[4-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl] thiocyanate
CID 16648737
[4-[[5-(4-bromophenyl)-2-methylfuran-3-carbonyl]amino]phenyl] thiocyanate
CID 16651512
[4-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]phenyl] thiocyanate
CID 2985076
[4-[(2-morpholin-4-yl-2-oxoacetyl)amino]phenyl] thiocyanate
CID 108509738
[4-[(3-methylphenyl)carbamoylamino]phenyl] thiocyanate
CID 108887985
[4-[[2-(benzylamino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108508936
[4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108526495
[4-[[2-oxo-2-(pyridin-3-ylamino)acetyl]amino]phenyl] thiocyanate
CID 108526001
[4-[[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108509904
[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl] thiocyanate
CID 7379013

Frequently Asked Questions

What is the IUPAC name of [4-(1-benzoxepine-4-carbonylamino)phenyl] thiocyanate?
The IUPAC name of [4-(1-benzoxepine-4-carbonylamino)phenyl] thiocyanate (CID 16648768) is [4-(1-benzoxepine-4-carbonylamino)phenyl] thiocyanate.
What is the SMILES notation for [4-(1-benzoxepine-4-carbonylamino)phenyl] thiocyanate?
The canonical SMILES for [4-(1-benzoxepine-4-carbonylamino)phenyl] thiocyanate is N#CSc1ccc(NC(=O)C2=Cc3ccccc3OC=C2)cc1.
What is the InChIKey of [4-(1-benzoxepine-4-carbonylamino)phenyl] thiocyanate?
The InChIKey is BWCZXMNBZLCUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O2S/c19-12-23-16-7-5-15(6-8-16)20-18(21)14-9-10-22-17-4-2-1-3-13(17)11-14/h1-11H,(H,20,21).
What are the key properties of [4-(1-benzoxepine-4-carbonylamino)phenyl] thiocyanate?
[4-(1-benzoxepine-4-carbonylamino)phenyl] thiocyanate has a molecular weight of 320.37 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzoxepine-4-carbonylamino)phenyl] thiocyanate is sourced from PubChem (CID 16648768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).