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

C18H35N5OS — CID 119156894

IUPACN'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(N(C)C)CCSC1)N1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C18H35N5OS/c1-6-19-17(20-13-18(21(4)5)7-12-25-14-18)23-10-8-22(9-11-23)16(24)15(2)3/h15H,6-14H2,1-5H3,(H,19,20)
InChIKeyVQINNHBQBVFWOE-UHFFFAOYSA-N
MW369.58 g/mol
LogP1.19
Rot. Bonds5

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

N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide (PubChem CID 119156894) has the molecular formula C18H35N5OS and a molecular weight of 369.58 g/mol. Its IUPAC name is N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide
PubChem CID119156894
Molecular FormulaC18H35N5OS
Molecular Weight369.58 g/mol
Exact Mass369.26
IUPAC NameN'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(N(C)C)CCSC1)N1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C18H35N5OS/c1-6-19-17(20-13-18(21(4)5)7-12-25-14-18)23-10-8-22(9-11-23)16(24)15(2)3/h15H,6-14H2,1-5H3,(H,19,20)
InChIKeyVQINNHBQBVFWOE-UHFFFAOYSA-N
XLogP1.19
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.58
LogP ≤ 51.19
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-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119156864
N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119156821
4-cyclopropyl-N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 119157722
4-acetyl-N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 119156780
N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide
CID 119161417
1-tert-butyl-2-[[3-(dimethylamino)thiolan-3-yl]methyl]-3-ethylguanidine;hydroiodide
CID 119156787
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide
CID 119132417
methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254969
methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254968
N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488095
2-[[3-(dimethylamino)thiolan-3-yl]methyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide
CID 119157920
N-ethyl-4-(2-methylpropanoyl)-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide
CID 119158019

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide (CID 119156894) is N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide is CCN/C(=N\CC1(N(C)C)CCSC1)N1CCN(C(=O)C(C)C)CC1.
What is the InChIKey of N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide?
The InChIKey is VQINNHBQBVFWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5OS/c1-6-19-17(20-13-18(21(4)5)7-12-25-14-18)23-10-8-22(9-11-23)16(24)15(2)3/h15H,6-14H2,1-5H3,(H,19,20).
What are the key properties of N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide?
N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide has a molecular weight of 369.58 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide is sourced from PubChem (CID 119156894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).