N-(2-amino-2-sulfanylideneethyl)-2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetamide

C10H14N4O4S — CID 66069159

IUPACN-(2-amino-2-sulfanylideneethyl)-2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetamide
SMILESCCC1C(=O)NC(=O)CN1C(=O)C(=O)NCC(N)=S
InChIInChI=1S/C10H14N4O4S/c1-2-5-8(16)13-7(15)4-14(5)10(18)9(17)12-3-6(11)19/h5H,2-4H2,1H3,(H2,11,19)(H,12,17)(H,13,15,16)
InChIKeyXDCIDYXZAJFTIT-UHFFFAOYSA-N
MW286.31 g/mol
LogP-2.35
Rot. Bonds3

About N-(2-amino-2-sulfanylideneethyl)-2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetamide

N-(2-amino-2-sulfanylideneethyl)-2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetamide (PubChem CID 66069159) has the molecular formula C10H14N4O4S and a molecular weight of 286.31 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetamide
PubChem CID66069159
Molecular FormulaC10H14N4O4S
Molecular Weight286.31 g/mol
Exact Mass286.07
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetamide
SMILESCCC1C(=O)NC(=O)CN1C(=O)C(=O)NCC(N)=S
InChIInChI=1S/C10H14N4O4S/c1-2-5-8(16)13-7(15)4-14(5)10(18)9(17)12-3-6(11)19/h5H,2-4H2,1H3,(H2,11,19)(H,12,17)(H,13,15,16)
InChIKeyXDCIDYXZAJFTIT-UHFFFAOYSA-N
XLogP-2.35
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 5-2.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide
CID 66069349
2-ethyl-3,5-dioxo-N-propylpiperazine-1-carboxamide
CID 66068741
4-(2-aminoacetyl)-3-ethylpiperazine-2,6-dione
CID 66069530
4-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-ethylpiperazine-2,6-dione
CID 66069151
4-(2-chloroacetyl)-3-ethylpiperazine-2,6-dione
CID 66068113
4-[(2S)-2-amino-3-methylbutanoyl]-3-ethylpiperazine-2,6-dione
CID 79026797
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide
CID 66069276
4-[2-(cyclopentylamino)acetyl]-3-ethylpiperazine-2,6-dione
CID 66067412
4-(2,3-dimethylbutanoyl)-3-ethylpiperazine-2,6-dione
CID 66069304
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid
CID 66067143
prop-2-enyl 2-ethyl-3,5-dioxopiperazine-1-carboxylate
CID 66069309
4-[2-(1-aminocyclobutyl)acetyl]-3-ethylpiperazine-2,6-dione
CID 79854148

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-sulfanylideneethyl)-2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetamide (CID 66069159) is N-(2-amino-2-sulfanylideneethyl)-2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetamide is CCC1C(=O)NC(=O)CN1C(=O)C(=O)NCC(N)=S.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetamide?
The InChIKey is XDCIDYXZAJFTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4S/c1-2-5-8(16)13-7(15)4-14(5)10(18)9(17)12-3-6(11)19/h5H,2-4H2,1H3,(H2,11,19)(H,12,17)(H,13,15,16).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetamide?
N-(2-amino-2-sulfanylideneethyl)-2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetamide has a molecular weight of 286.31 g/mol, XLogP of -2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-sulfanylideneethyl)-2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetamide is sourced from PubChem (CID 66069159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).