4-acetyl-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide

C15H28N4O2S — CID 119139339

IUPAC4-acetyl-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC1(SC)CCOCC1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C15H28N4O2S/c1-13(20)18-6-8-19(9-7-18)14(16-2)17-12-15(22-3)4-10-21-11-5-15/h4-12H2,1-3H3,(H,16,17)
InChIKeyUQNRAPPYDUYRFA-UHFFFAOYSA-N
MW328.48 g/mol
LogP0.64
Rot. Bonds3

About 4-acetyl-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide

4-acetyl-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide (PubChem CID 119139339) has the molecular formula C15H28N4O2S and a molecular weight of 328.48 g/mol. Its IUPAC name is 4-acetyl-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide
PubChem CID119139339
Molecular FormulaC15H28N4O2S
Molecular Weight328.48 g/mol
Exact Mass328.19
IUPAC Name4-acetyl-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC1(SC)CCOCC1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C15H28N4O2S/c1-13(20)18-6-8-19(9-7-18)14(16-2)17-12-15(22-3)4-10-21-11-5-15/h4-12H2,1-3H3,(H,16,17)
InChIKeyUQNRAPPYDUYRFA-UHFFFAOYSA-N
XLogP0.64
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide
CID 119139694
4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide
CID 111520845
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide
CID 111520649
ethyl 1-[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111511110
N',3-dimethyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111510801
4-[(4-chlorophenyl)methyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111516096
4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111516988
N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111512720
4-(3-methoxyphenyl)-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111514485
(2R)-2-amino-N-[(4-methylsulfanyloxan-4-yl)methyl]propanamide
CID 119336130
N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111517302
1-butan-2-yl-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111492012

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide (CID 119139339) is 4-acetyl-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide is C/N=C(\NCC1(SC)CCOCC1)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is UQNRAPPYDUYRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2S/c1-13(20)18-6-8-19(9-7-18)14(16-2)17-12-15(22-3)4-10-21-11-5-15/h4-12H2,1-3H3,(H,16,17).
What are the key properties of 4-acetyl-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide?
4-acetyl-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 328.48 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 119139339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).