4-cyclopropyl-N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-3-oxopiperazine-1-carboximidamide;hydroiodide

C17H32IN5OS — CID 119157722

IUPAC4-cyclopropyl-N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-3-oxopiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(N(C)C)CCSC1)N1CCN(C2CC2)C(=O)C1.I
InChIInChI=1S/C17H31N5OS.HI/c1-4-18-16(19-12-17(20(2)3)7-10-24-13-17)21-8-9-22(14-5-6-14)15(23)11-21;/h14H,4-13H2,1-3H3,(H,18,19);1H
InChIKeyNRFSYJNMCONCTC-UHFFFAOYSA-N
MW481.45 g/mol
LogP1.31
Rot. Bonds5

About 4-cyclopropyl-N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-3-oxopiperazine-1-carboximidamide;hydroiodide

4-cyclopropyl-N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 119157722) has the molecular formula C17H32IN5OS and a molecular weight of 481.45 g/mol. Its IUPAC name is 4-cyclopropyl-N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-cyclopropyl-N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-3-oxopiperazine-1-carboximidamide;hydroiodide
PubChem CID119157722
Molecular FormulaC17H32IN5OS
Molecular Weight481.45 g/mol
Exact Mass481.14
IUPAC Name4-cyclopropyl-N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-3-oxopiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(N(C)C)CCSC1)N1CCN(C2CC2)C(=O)C1.I
InChIInChI=1S/C17H31N5OS.HI/c1-4-18-16(19-12-17(20(2)3)7-10-24-13-17)21-8-9-22(14-5-6-14)15(23)11-21;/h14H,4-13H2,1-3H3,(H,18,19);1H
InChIKeyNRFSYJNMCONCTC-UHFFFAOYSA-N
XLogP1.31
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 51.31
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-cyclopropyl-N-ethyl-N'-[(1-methylcyclopropyl)methyl]-3-oxopiperazine-1-carboximidamide
CID 119162700
4-cyclopropyl-N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-3-oxopiperazine-1-carboximidamide
CID 119152889
N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide
CID 119156894
N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119156864
4-cyclopropyl-N-ethyl-3-oxo-N'-(2-thiomorpholin-4-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 119154397
4-cyclopropyl-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-3-oxopiperazine-1-carboximidamide
CID 119157456
N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119156821
4-cyclopropyl-N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-3-oxopiperazine-1-carboximidamide
CID 119155547
N'-[(1-acetylpiperidin-4-yl)methyl]-4-cyclopropyl-N-ethyl-3-oxopiperazine-1-carboximidamide
CID 119157402
2-[[(4-cyclopropyl-3-oxopiperazin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylacetamide
CID 119158926
4-cyclopropyl-N-ethyl-3-oxo-N'-(2-pyridin-4-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 119158923
4-cyclopropyl-N'-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-ethyl-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 119158866

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-3-oxopiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-cyclopropyl-N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 119157722) is 4-cyclopropyl-N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-3-oxopiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-cyclopropyl-N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-3-oxopiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-cyclopropyl-N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-3-oxopiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(N(C)C)CCSC1)N1CCN(C2CC2)C(=O)C1.I.
What is the InChIKey of 4-cyclopropyl-N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-3-oxopiperazine-1-carboximidamide;hydroiodide?
The InChIKey is NRFSYJNMCONCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5OS.HI/c1-4-18-16(19-12-17(20(2)3)7-10-24-13-17)21-8-9-22(14-5-6-14)15(23)11-21;/h14H,4-13H2,1-3H3,(H,18,19);1H.
What are the key properties of 4-cyclopropyl-N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-3-oxopiperazine-1-carboximidamide;hydroiodide?
4-cyclopropyl-N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 481.45 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119157722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).