N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethylpiperazin-1-yl)-2-oxoacetamide

C10H18N4O2S — CID 55218156

IUPACN-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethylpiperazin-1-yl)-2-oxoacetamide
SMILESCC1CN(C(=O)C(=O)NCC(N)=S)CCN1C
InChIInChI=1S/C10H18N4O2S/c1-7-6-14(4-3-13(7)2)10(16)9(15)12-5-8(11)17/h7H,3-6H2,1-2H3,(H2,11,17)(H,12,15)
InChIKeyZVDKDJYKQUWDBI-UHFFFAOYSA-N
MW258.35 g/mol
LogP-1.45
Rot. Bonds2

About N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethylpiperazin-1-yl)-2-oxoacetamide

N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethylpiperazin-1-yl)-2-oxoacetamide (PubChem CID 55218156) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethylpiperazin-1-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethylpiperazin-1-yl)-2-oxoacetamide
PubChem CID55218156
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethylpiperazin-1-yl)-2-oxoacetamide
SMILESCC1CN(C(=O)C(=O)NCC(N)=S)CCN1C
InChIInChI=1S/C10H18N4O2S/c1-7-6-14(4-3-13(7)2)10(16)9(15)12-5-8(11)17/h7H,3-6H2,1-2H3,(H2,11,17)(H,12,15)
InChIKeyZVDKDJYKQUWDBI-UHFFFAOYSA-N
XLogP-1.45
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoacetamide
CID 103533588
N-(2-amino-2-sulfanylideneethyl)-2-(4-methylsulfanylazepan-1-yl)-2-oxoacetamide
CID 114237250
3,4-dimethyl-N-(2-methylpropyl)piperazine-1-carbothioamide
CID 116508593
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide
CID 81116334
3-(3,4-dimethylpiperazin-1-yl)-N'-hydroxy-3-oxopropanimidamide
CID 77000498
N-(2-amino-2-sulfanylideneethyl)-2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)acetamide
CID 61242979
2-(tert-butylamino)-1-(3,4-dimethylpiperazin-1-yl)ethanone
CID 79256799
N-(2-amino-2-sulfanylideneethyl)-N'-(1-methylpyrrolidin-3-yl)oxamide
CID 61465417
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide
CID 65321100
2-(cyclopropylmethylamino)-1-(3,4-dimethylpiperazin-1-yl)ethanone
CID 63633328
N-(2-methoxyethyl)-3,4-dimethylpiperazine-1-carboxamide
CID 167088370
N-(2-amino-2-sulfanylideneethyl)-2-(5-ethyl-2-methylmorpholin-4-yl)-2-oxoacetamide
CID 61424161

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethylpiperazin-1-yl)-2-oxoacetamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethylpiperazin-1-yl)-2-oxoacetamide (CID 55218156) is N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethylpiperazin-1-yl)-2-oxoacetamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethylpiperazin-1-yl)-2-oxoacetamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethylpiperazin-1-yl)-2-oxoacetamide is CC1CN(C(=O)C(=O)NCC(N)=S)CCN1C.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethylpiperazin-1-yl)-2-oxoacetamide?
The InChIKey is ZVDKDJYKQUWDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-7-6-14(4-3-13(7)2)10(16)9(15)12-5-8(11)17/h7H,3-6H2,1-2H3,(H2,11,17)(H,12,15).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethylpiperazin-1-yl)-2-oxoacetamide?
N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethylpiperazin-1-yl)-2-oxoacetamide has a molecular weight of 258.35 g/mol, XLogP of -1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethylpiperazin-1-yl)-2-oxoacetamide is sourced from PubChem (CID 55218156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).