4-acetyl-N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide

C15H29N5OS — CID 119156780

IUPAC4-acetyl-N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCC1(N(C)C)CCSC1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C15H29N5OS/c1-13(21)19-6-8-20(9-7-19)14(16-2)17-11-15(18(3)4)5-10-22-12-15/h5-12H2,1-4H3,(H,16,17)
InChIKeyXTRQSILCLFOSIC-UHFFFAOYSA-N
MW327.50 g/mol
LogP0.16
Rot. Bonds3

About 4-acetyl-N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide

4-acetyl-N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide (PubChem CID 119156780) has the molecular formula C15H29N5OS and a molecular weight of 327.50 g/mol. Its IUPAC name is 4-acetyl-N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide
PubChem CID119156780
Molecular FormulaC15H29N5OS
Molecular Weight327.50 g/mol
Exact Mass327.21
IUPAC Name4-acetyl-N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCC1(N(C)C)CCSC1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C15H29N5OS/c1-13(21)19-6-8-20(9-7-19)14(16-2)17-11-15(18(3)4)5-10-22-12-15/h5-12H2,1-4H3,(H,16,17)
InChIKeyXTRQSILCLFOSIC-UHFFFAOYSA-N
XLogP0.16
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 50.16
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

N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide
CID 119156808
N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 119156914
N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
CID 119156926
N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119157675
1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 119146428
N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide
CID 119156894
4-acetyl-N'-methyl-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119160236
N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide
CID 119161417
1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide
CID 119157662
N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide
CID 119161656
4-[2-(azepan-1-yl)-2-oxoethyl]-N-[(3-hydroxythiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 119161652
4-acetyl-N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119139362

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide (CID 119156780) is 4-acetyl-N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCC1(N(C)C)CCSC1)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide?
The InChIKey is XTRQSILCLFOSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5OS/c1-13(21)19-6-8-20(9-7-19)14(16-2)17-11-15(18(3)4)5-10-22-12-15/h5-12H2,1-4H3,(H,16,17).
What are the key properties of 4-acetyl-N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide?
4-acetyl-N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide has a molecular weight of 327.50 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 119156780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).