N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide

C17H30N4S — CID 109453334

IUPACN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
SMILESC/N=C(\NCC(c1cccs1)N(C)C)N1CC(C)(C)C1(C)C
InChIInChI=1S/C17H30N4S/c1-16(2)12-21(17(16,3)4)15(18-5)19-11-13(20(6)7)14-9-8-10-22-14/h8-10,13H,11-12H2,1-7H3,(H,18,19)
InChIKeyDZMCYKRVWKNKNX-UHFFFAOYSA-N
MW322.52 g/mol
LogP3.05
Rot. Bonds4

About N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide

N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide (PubChem CID 109453334) has the molecular formula C17H30N4S and a molecular weight of 322.52 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
PubChem CID109453334
Molecular FormulaC17H30N4S
Molecular Weight322.52 g/mol
Exact Mass322.22
IUPAC NameN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
SMILESC/N=C(\NCC(c1cccs1)N(C)C)N1CC(C)(C)C1(C)C
InChIInChI=1S/C17H30N4S/c1-16(2)12-21(17(16,3)4)15(18-5)19-11-13(20(6)7)14-9-8-10-22-14/h8-10,13H,11-12H2,1-7H3,(H,18,19)
InChIKeyDZMCYKRVWKNKNX-UHFFFAOYSA-N
XLogP3.05
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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',2,2,3,3-pentamethyl-N-(thiophen-2-ylmethyl)azetidine-1-carboximidamide
CID 109453662
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443260
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427110
N-benzyl-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109453353
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746820
N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]acetamide
CID 51710563
N',2,2,3,3-pentamethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azetidine-1-carboximidamide;hydroiodide
CID 109451832
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111963481
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111028228
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931825
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylpiperazine-1-carboximidamide
CID 111189010
N-ethyl-2,2,3,3-tetramethyl-N'-(thiophen-2-ylmethyl)azetidine-1-carboximidamide
CID 109453208

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide?
The IUPAC name of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide (CID 109453334) is N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide?
The canonical SMILES for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide is C/N=C(\NCC(c1cccs1)N(C)C)N1CC(C)(C)C1(C)C.
What is the InChIKey of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide?
The InChIKey is DZMCYKRVWKNKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S/c1-16(2)12-21(17(16,3)4)15(18-5)19-11-13(20(6)7)14-9-8-10-22-14/h8-10,13H,11-12H2,1-7H3,(H,18,19).
What are the key properties of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide?
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide has a molecular weight of 322.52 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide is sourced from PubChem (CID 109453334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).