[4-[[2-oxo-2-(pyridin-3-ylamino)acetyl]amino]phenyl] thiocyanate

C14H10N4O2S — CID 108526001

IUPAC[4-[[2-oxo-2-(pyridin-3-ylamino)acetyl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)C(=O)Nc2cccnc2)cc1
InChIInChI=1S/C14H10N4O2S/c15-9-21-12-5-3-10(4-6-12)17-13(19)14(20)18-11-2-1-7-16-8-11/h1-8H,(H,17,19)(H,18,20)
InChIKeyPZYWMBYIOSMYSL-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.23
Rot. Bonds3

About [4-[[2-oxo-2-(pyridin-3-ylamino)acetyl]amino]phenyl] thiocyanate

[4-[[2-oxo-2-(pyridin-3-ylamino)acetyl]amino]phenyl] thiocyanate (PubChem CID 108526001) has the molecular formula C14H10N4O2S and a molecular weight of 298.33 g/mol. Its IUPAC name is [4-[[2-oxo-2-(pyridin-3-ylamino)acetyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[2-oxo-2-(pyridin-3-ylamino)acetyl]amino]phenyl] thiocyanate
PubChem CID108526001
Molecular FormulaC14H10N4O2S
Molecular Weight298.33 g/mol
Exact Mass298.05
IUPAC Name[4-[[2-oxo-2-(pyridin-3-ylamino)acetyl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)C(=O)Nc2cccnc2)cc1
InChIInChI=1S/C14H10N4O2S/c15-9-21-12-5-3-10(4-6-12)17-13(19)14(20)18-11-2-1-7-16-8-11/h1-8H,(H,17,19)(H,18,20)
InChIKeyPZYWMBYIOSMYSL-UHFFFAOYSA-N
XLogP2.23
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-N'-pyridin-3-yloxamide
CID 43315640
N-(4-acetylphenyl)-N'-pyridin-3-yloxamide
CID 108514790
1-(4-methylsulfanylphenyl)-3-pyridin-3-ylurea
CID 15549386
[4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108515336
1-pyridin-3-yl-3-[4-[4-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]urea
CID 23996528
N-pyridin-3-ylprop-2-ynamide
CID 130904210
[4-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108527795
1-(4-methylphenyl)-3-pyridin-3-ylurea
CID 790714
[4-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108527864
[4-[(3-methylphenyl)carbamoylamino]phenyl] thiocyanate
CID 108887985
[4-[[2-(3,4-diethoxyanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108519892
4-(pyridin-3-ylcarbamoylamino)benzamide
CID 47129704

Frequently Asked Questions

What is the IUPAC name of [4-[[2-oxo-2-(pyridin-3-ylamino)acetyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[2-oxo-2-(pyridin-3-ylamino)acetyl]amino]phenyl] thiocyanate (CID 108526001) is [4-[[2-oxo-2-(pyridin-3-ylamino)acetyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[2-oxo-2-(pyridin-3-ylamino)acetyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[2-oxo-2-(pyridin-3-ylamino)acetyl]amino]phenyl] thiocyanate is N#CSc1ccc(NC(=O)C(=O)Nc2cccnc2)cc1.
What is the InChIKey of [4-[[2-oxo-2-(pyridin-3-ylamino)acetyl]amino]phenyl] thiocyanate?
The InChIKey is PZYWMBYIOSMYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2S/c15-9-21-12-5-3-10(4-6-12)17-13(19)14(20)18-11-2-1-7-16-8-11/h1-8H,(H,17,19)(H,18,20).
What are the key properties of [4-[[2-oxo-2-(pyridin-3-ylamino)acetyl]amino]phenyl] thiocyanate?
[4-[[2-oxo-2-(pyridin-3-ylamino)acetyl]amino]phenyl] thiocyanate has a molecular weight of 298.33 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-oxo-2-(pyridin-3-ylamino)acetyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 108526001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).