[4-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate

C14H12N4O2S2 — CID 108527795

IUPAC[4-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate
SMILESCc1nc(NC(=O)C(=O)Nc2ccc(SC#N)cc2)sc1C
InChIInChI=1S/C14H12N4O2S2/c1-8-9(2)22-14(16-8)18-13(20)12(19)17-10-3-5-11(6-4-10)21-7-15/h3-6H,1-2H3,(H,17,19)(H,16,18,20)
InChIKeyXDZFEZAJGSEFLC-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.91
Rot. Bonds3

About [4-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate

[4-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate (PubChem CID 108527795) has the molecular formula C14H12N4O2S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is [4-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate
PubChem CID108527795
Molecular FormulaC14H12N4O2S2
Molecular Weight332.41 g/mol
Exact Mass332.04
IUPAC Name[4-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate
SMILESCc1nc(NC(=O)C(=O)Nc2ccc(SC#N)cc2)sc1C
InChIInChI=1S/C14H12N4O2S2/c1-8-9(2)22-14(16-8)18-13(20)12(19)17-10-3-5-11(6-4-10)21-7-15/h3-6H,1-2H3,(H,17,19)(H,16,18,20)
InChIKeyXDZFEZAJGSEFLC-UHFFFAOYSA-N
XLogP2.91
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.91
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-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl] thiocyanate
CID 108520026
N-(cyanomethyl)-N'-(4,5-dimethyl-1,3-thiazol-2-yl)oxamide
CID 55136363
[4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108515336
[4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108526495
[4-[[2-oxo-2-(pyridin-3-ylamino)acetyl]amino]phenyl] thiocyanate
CID 108526001
N'-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(3-methoxyphenyl)oxamide
CID 108519615
N'-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]oxamide
CID 108501440
N-(2,5-dimethylphenyl)-N'-(4,5-dimethyl-1,3-thiazol-2-yl)oxamide
CID 108529959
[4-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108817380
[4-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108527864
N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-(methylamino)benzamide
CID 55046054
[4-[[2-(3,4-diethoxyanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108519892

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate (CID 108527795) is [4-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate is Cc1nc(NC(=O)C(=O)Nc2ccc(SC#N)cc2)sc1C.
What is the InChIKey of [4-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate?
The InChIKey is XDZFEZAJGSEFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S2/c1-8-9(2)22-14(16-8)18-13(20)12(19)17-10-3-5-11(6-4-10)21-7-15/h3-6H,1-2H3,(H,17,19)(H,16,18,20).
What are the key properties of [4-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate?
[4-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate has a molecular weight of 332.41 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 108527795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).