N-(3-amino-3-sulfanylidenepropyl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-methylacetamide

C12H22N4O2S — CID 63596319

IUPACN-(3-amino-3-sulfanylidenepropyl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-methylacetamide
SMILESCN(CCC(N)=S)C(=O)CN1CCNC(=O)C1(C)C
InChIInChI=1S/C12H22N4O2S/c1-12(2)11(18)14-5-7-16(12)8-10(17)15(3)6-4-9(13)19/h4-8H2,1-3H3,(H2,13,19)(H,14,18)
InChIKeyCNRMVJYZHCVBRM-UHFFFAOYSA-N
MW286.40 g/mol
LogP-0.67
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-methylacetamide

N-(3-amino-3-sulfanylidenepropyl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-methylacetamide (PubChem CID 63596319) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-methylacetamide
PubChem CID63596319
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-methylacetamide
SMILESCN(CCC(N)=S)C(=O)CN1CCNC(=O)C1(C)C
InChIInChI=1S/C12H22N4O2S/c1-12(2)11(18)14-5-7-16(12)8-10(17)15(3)6-4-9(13)19/h4-8H2,1-3H3,(H2,13,19)(H,14,18)
InChIKeyCNRMVJYZHCVBRM-UHFFFAOYSA-N
XLogP-0.67
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-methylacetamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-methylacetamide (CID 63596319) is N-(3-amino-3-sulfanylidenepropyl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-methylacetamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-methylacetamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-methylacetamide is CN(CCC(N)=S)C(=O)CN1CCNC(=O)C1(C)C.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-methylacetamide?
The InChIKey is CNRMVJYZHCVBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-12(2)11(18)14-5-7-16(12)8-10(17)15(3)6-4-9(13)19/h4-8H2,1-3H3,(H2,13,19)(H,14,18).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-methylacetamide?
N-(3-amino-3-sulfanylidenepropyl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-methylacetamide has a molecular weight of 286.40 g/mol, XLogP of -0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-methylacetamide is sourced from PubChem (CID 63596319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).