N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide

C15H27IN4S — CID 110955519

IUPACN'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1csc(C(C)(C)C)n1)N1CCCC1.I
InChIInChI=1S/C15H26N4S.HI/c1-5-16-14(19-8-6-7-9-19)17-10-12-11-20-13(18-12)15(2,3)4;/h11H,5-10H2,1-4H3,(H,16,17);1H
InChIKeyXGMOMNNREVFDQQ-UHFFFAOYSA-N
MW422.38 g/mol
LogP3.62
Rot. Bonds3

About N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide

N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 110955519) has the molecular formula C15H27IN4S and a molecular weight of 422.38 g/mol. Its IUPAC name is N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID110955519
Molecular FormulaC15H27IN4S
Molecular Weight422.38 g/mol
Exact Mass422.10
IUPAC NameN'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1csc(C(C)(C)C)n1)N1CCCC1.I
InChIInChI=1S/C15H26N4S.HI/c1-5-16-14(19-8-6-7-9-19)17-10-12-11-20-13(18-12)15(2,3)4;/h11H,5-10H2,1-4H3,(H,16,17);1H
InChIKeyXGMOMNNREVFDQQ-UHFFFAOYSA-N
XLogP3.62
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 53.62
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111164005
N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300766
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187412
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348723
N-[2-[[N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928259
N-ethyl-N'-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111826119
N-ethyl-N'-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376275
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934456
N-ethyl-N'-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378335
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934457
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424871
N-ethyl-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 110955756

Frequently Asked Questions

What is the IUPAC name of N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide (CID 110955519) is N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1csc(C(C)(C)C)n1)N1CCCC1.I.
What is the InChIKey of N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is XGMOMNNREVFDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4S.HI/c1-5-16-14(19-8-6-7-9-19)17-10-12-11-20-13(18-12)15(2,3)4;/h11H,5-10H2,1-4H3,(H,16,17);1H.
What are the key properties of N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide?
N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 422.38 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110955519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).