[4-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate

C14H17N5O2S — CID 108527864

IUPAC[4-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate
SMILESCN1CCN(NC(=O)C(=O)Nc2ccc(SC#N)cc2)CC1
InChIInChI=1S/C14H17N5O2S/c1-18-6-8-19(9-7-18)17-14(21)13(20)16-11-2-4-12(5-3-11)22-10-15/h2-5H,6-9H2,1H3,(H,16,20)(H,17,21)
InChIKeyJLBCKDYTORDAIV-UHFFFAOYSA-N
MW319.39 g/mol
LogP0.48
Rot. Bonds3

About [4-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate

[4-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate (PubChem CID 108527864) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is [4-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate
PubChem CID108527864
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name[4-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate
SMILESCN1CCN(NC(=O)C(=O)Nc2ccc(SC#N)cc2)CC1
InChIInChI=1S/C14H17N5O2S/c1-18-6-8-19(9-7-18)17-14(21)13(20)16-11-2-4-12(5-3-11)22-10-15/h2-5H,6-9H2,1H3,(H,16,20)(H,17,21)
InChIKeyJLBCKDYTORDAIV-UHFFFAOYSA-N
XLogP0.48
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 50.48
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

N-(4-methoxyphenyl)-N'-(4-methylpiperazin-1-yl)oxamide
CID 44995872
N'-(4-methylpiperazin-1-yl)-N-(4-sulfamoylphenyl)oxamide
CID 108508857
N'-(4-methylpiperazin-1-yl)-N-(4-phenoxyphenyl)oxamide
CID 108511717
N-(4-ethoxyphenyl)-N'-(4-methylpiperazin-1-yl)oxamide
CID 44997030
N'-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]oxamide
CID 44999026
N-(4-butylphenyl)-N'-(4-methylpiperazin-1-yl)oxamide
CID 108502545
[4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108526495
[4-[(2-morpholin-4-yl-2-oxoacetyl)amino]phenyl] thiocyanate
CID 108509738
[4-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl] thiocyanate
CID 108520026
[4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108515336
N'-(4-methylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)oxamide
CID 44998267
[4-[[2-oxo-2-(pyridin-3-ylamino)acetyl]amino]phenyl] thiocyanate
CID 108526001

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate (CID 108527864) is [4-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate is CN1CCN(NC(=O)C(=O)Nc2ccc(SC#N)cc2)CC1.
What is the InChIKey of [4-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate?
The InChIKey is JLBCKDYTORDAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-18-6-8-19(9-7-18)17-14(21)13(20)16-11-2-4-12(5-3-11)22-10-15/h2-5H,6-9H2,1H3,(H,16,20)(H,17,21).
What are the key properties of [4-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate?
[4-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate has a molecular weight of 319.39 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 108527864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).