N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide

C18H31N5S2 — CID 119156914

IUPACN-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC1(N(C)C)CCSC1)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C18H31N5S2/c1-19-17(20-14-18(21(2)3)6-12-24-15-18)23-9-7-22(8-10-23)13-16-5-4-11-25-16/h4-5,11H,6-10,12-15H2,1-3H3,(H,19,20)
InChIKeyRWMOVFLEDGIFQR-UHFFFAOYSA-N
MW381.62 g/mol
LogP1.88
Rot. Bonds5

About N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide

N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide (PubChem CID 119156914) has the molecular formula C18H31N5S2 and a molecular weight of 381.62 g/mol. Its IUPAC name is N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
PubChem CID119156914
Molecular FormulaC18H31N5S2
Molecular Weight381.62 g/mol
Exact Mass381.20
IUPAC NameN-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC1(N(C)C)CCSC1)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C18H31N5S2/c1-19-17(20-14-18(21(2)3)6-12-24-15-18)23-9-7-22(8-10-23)13-16-5-4-11-25-16/h4-5,11H,6-10,12-15H2,1-3H3,(H,19,20)
InChIKeyRWMOVFLEDGIFQR-UHFFFAOYSA-N
XLogP1.88
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.62
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
CID 119156926
4-acetyl-N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 119156780
N'-methyl-N-(2-thiomorpholin-4-ylethyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 119153511
2-[[N-methyl-C-[4-(thiophen-2-ylmethyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylacetamide
CID 119133196
N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide
CID 119156808
N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 111367413
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 109392667
4-(thiophen-2-ylmethyl)thiomorpholine
CID 792399
ethyl 4-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163658
methyl 4-(thiophen-2-ylmethyl)piperazine-1-carboxylate
CID 110709201
(2-methylphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 110709190
1-butyl-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111159195

Frequently Asked Questions

What is the IUPAC name of N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide?
The IUPAC name of N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide (CID 119156914) is N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide?
The canonical SMILES for N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide is C/N=C(\NCC1(N(C)C)CCSC1)N1CCN(Cc2cccs2)CC1.
What is the InChIKey of N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide?
The InChIKey is RWMOVFLEDGIFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5S2/c1-19-17(20-14-18(21(2)3)6-12-24-15-18)23-9-7-22(8-10-23)13-16-5-4-11-25-16/h4-5,11H,6-10,12-15H2,1-3H3,(H,19,20).
What are the key properties of N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide?
N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide has a molecular weight of 381.62 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 119156914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).