[4-[(2-hydroxyphenyl)carbamoylamino]phenyl] thiocyanate

C14H11N3O2S — CID 108871509

IUPAC[4-[(2-hydroxyphenyl)carbamoylamino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)Nc2ccccc2O)cc1
InChIInChI=1S/C14H11N3O2S/c15-9-20-11-7-5-10(6-8-11)16-14(19)17-12-3-1-2-4-13(12)18/h1-8,18H,(H2,16,17,19)
InChIKeyBPLUTQLWLAVNJC-UHFFFAOYSA-N
MW285.33 g/mol
LogP3.61
Rot. Bonds3

About [4-[(2-hydroxyphenyl)carbamoylamino]phenyl] thiocyanate

[4-[(2-hydroxyphenyl)carbamoylamino]phenyl] thiocyanate (PubChem CID 108871509) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is [4-[(2-hydroxyphenyl)carbamoylamino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[(2-hydroxyphenyl)carbamoylamino]phenyl] thiocyanate
PubChem CID108871509
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name[4-[(2-hydroxyphenyl)carbamoylamino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)Nc2ccccc2O)cc1
InChIInChI=1S/C14H11N3O2S/c15-9-20-11-7-5-10(6-8-11)16-14(19)17-12-3-1-2-4-13(12)18/h1-8,18H,(H2,16,17,19)
InChIKeyBPLUTQLWLAVNJC-UHFFFAOYSA-N
XLogP3.61
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3-methylphenyl)carbamoylamino]phenyl] thiocyanate
CID 108887985
[4-[2-(2-methylphenyl)ethylcarbamoylamino]phenyl] thiocyanate
CID 108899741
4-[(2-hydroxyphenyl)carbamoylamino]benzenesulfonic acid
CID 108871359
1-[4-(dimethylamino)phenyl]-3-(2-hydroxyphenyl)urea
CID 71414128
[4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108515336
[4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl] thiocyanate
CID 108866232
N-(2-hydroxyphenyl)-4-(phenylcarbamoylamino)benzamide
CID 46665388
[4-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]phenyl] thiocyanate
CID 108914758
[4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108526495
[4-[[3-[(2-ethylanilino)methyl]benzoyl]amino]phenyl] thiocyanate
CID 84554554
ethyl 4-[(2-hydroxyphenyl)carbamoylamino]benzoate
CID 108871366
[4-[[2-oxo-2-(pyridin-3-ylamino)acetyl]amino]phenyl] thiocyanate
CID 108526001

Frequently Asked Questions

What is the IUPAC name of [4-[(2-hydroxyphenyl)carbamoylamino]phenyl] thiocyanate?
The IUPAC name of [4-[(2-hydroxyphenyl)carbamoylamino]phenyl] thiocyanate (CID 108871509) is [4-[(2-hydroxyphenyl)carbamoylamino]phenyl] thiocyanate.
What is the SMILES notation for [4-[(2-hydroxyphenyl)carbamoylamino]phenyl] thiocyanate?
The canonical SMILES for [4-[(2-hydroxyphenyl)carbamoylamino]phenyl] thiocyanate is N#CSc1ccc(NC(=O)Nc2ccccc2O)cc1.
What is the InChIKey of [4-[(2-hydroxyphenyl)carbamoylamino]phenyl] thiocyanate?
The InChIKey is BPLUTQLWLAVNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c15-9-20-11-7-5-10(6-8-11)16-14(19)17-12-3-1-2-4-13(12)18/h1-8,18H,(H2,16,17,19).
What are the key properties of [4-[(2-hydroxyphenyl)carbamoylamino]phenyl] thiocyanate?
[4-[(2-hydroxyphenyl)carbamoylamino]phenyl] thiocyanate has a molecular weight of 285.33 g/mol, XLogP of 3.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-hydroxyphenyl)carbamoylamino]phenyl] thiocyanate is sourced from PubChem (CID 108871509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).