[4-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl] thiocyanate

C12H8N4O2S2 — CID 108520026

IUPAC[4-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)C(=O)Nc2nccs2)cc1
InChIInChI=1S/C12H8N4O2S2/c13-7-20-9-3-1-8(2-4-9)15-10(17)11(18)16-12-14-5-6-19-12/h1-6H,(H,15,17)(H,14,16,18)
InChIKeyFOPKUAVOEVCOSB-UHFFFAOYSA-N
MW304.36 g/mol
LogP2.29
Rot. Bonds3

About [4-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl] thiocyanate

[4-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl] thiocyanate (PubChem CID 108520026) has the molecular formula C12H8N4O2S2 and a molecular weight of 304.36 g/mol. Its IUPAC name is [4-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl] thiocyanate
PubChem CID108520026
Molecular FormulaC12H8N4O2S2
Molecular Weight304.36 g/mol
Exact Mass304.01
IUPAC Name[4-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)C(=O)Nc2nccs2)cc1
InChIInChI=1S/C12H8N4O2S2/c13-7-20-9-3-1-8(2-4-9)15-10(17)11(18)16-12-14-5-6-19-12/h1-6H,(H,15,17)(H,14,16,18)
InChIKeyFOPKUAVOEVCOSB-UHFFFAOYSA-N
XLogP2.29
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[4-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108527795
[4-[[2-oxo-2-(pyridin-3-ylamino)acetyl]amino]phenyl] thiocyanate
CID 108526001
N-(4-methoxyphenyl)-N'-(1,3-thiazol-2-yl)oxamide
CID 45000900
[4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108526495
N-[4-(1,3-thiazol-2-ylcarbamoylamino)phenyl]acetamide
CID 47148362
N-(1,3-thiazol-2-yl)prop-2-ynamide
CID 45121776
4-oxo-4-[4-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]butanoic acid
CID 22785097
N-(1H-indazol-6-yl)-N'-(1,3-thiazol-2-yl)oxamide
CID 108520045
[4-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108527869
N-[4-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 19630089
N-(2-phenylsulfanylphenyl)-N'-(1,3-thiazol-2-yl)oxamide
CID 108515122
(E)-2-cyano-N-(1,3-thiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 2362469

Frequently Asked Questions

What is the IUPAC name of [4-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl] thiocyanate (CID 108520026) is [4-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl] thiocyanate is N#CSc1ccc(NC(=O)C(=O)Nc2nccs2)cc1.
What is the InChIKey of [4-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl] thiocyanate?
The InChIKey is FOPKUAVOEVCOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O2S2/c13-7-20-9-3-1-8(2-4-9)15-10(17)11(18)16-12-14-5-6-19-12/h1-6H,(H,15,17)(H,14,16,18).
What are the key properties of [4-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl] thiocyanate?
[4-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl] thiocyanate has a molecular weight of 304.36 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 108520026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).