N',2,2,3,3-pentamethyl-N-(2-thiophen-3-ylpropyl)azetidine-1-carboximidamide;hydroiodide

C16H28IN3S — CID 109454149

IUPACN',2,2,3,3-pentamethyl-N-(2-thiophen-3-ylpropyl)azetidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)c1ccsc1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C16H27N3S.HI/c1-12(13-7-8-20-10-13)9-18-14(17-6)19-11-15(2,3)16(19,4)5;/h7-8,10,12H,9,11H2,1-6H3,(H,17,18);1H
InChIKeyWXFYIPZSHHKZHC-UHFFFAOYSA-N
MW421.39 g/mol
LogP4.17
Rot. Bonds3

About N',2,2,3,3-pentamethyl-N-(2-thiophen-3-ylpropyl)azetidine-1-carboximidamide;hydroiodide

N',2,2,3,3-pentamethyl-N-(2-thiophen-3-ylpropyl)azetidine-1-carboximidamide;hydroiodide (PubChem CID 109454149) has the molecular formula C16H28IN3S and a molecular weight of 421.39 g/mol. Its IUPAC name is N',2,2,3,3-pentamethyl-N-(2-thiophen-3-ylpropyl)azetidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN',2,2,3,3-pentamethyl-N-(2-thiophen-3-ylpropyl)azetidine-1-carboximidamide;hydroiodide
PubChem CID109454149
Molecular FormulaC16H28IN3S
Molecular Weight421.39 g/mol
Exact Mass421.10
IUPAC NameN',2,2,3,3-pentamethyl-N-(2-thiophen-3-ylpropyl)azetidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)c1ccsc1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C16H27N3S.HI/c1-12(13-7-8-20-10-13)9-18-14(17-6)19-11-15(2,3)16(19,4)5;/h7-8,10,12H,9,11H2,1-6H3,(H,17,18);1H
InChIKeyWXFYIPZSHHKZHC-UHFFFAOYSA-N
XLogP4.17
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704681
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453334
N-[[4-(methoxymethyl)phenyl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109453071
1,1,2-trimethyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703330
1-ethyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702778
2-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703653
N-ethyl-2,2,3,3-tetramethyl-N'-(thiophen-3-ylmethyl)azetidine-1-carboximidamide;hydroiodide
CID 109453529
1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703317
2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704293
N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109453901
2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704294
1-[3-(diethylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702757

Frequently Asked Questions

What is the IUPAC name of N',2,2,3,3-pentamethyl-N-(2-thiophen-3-ylpropyl)azetidine-1-carboximidamide;hydroiodide?
The IUPAC name of N',2,2,3,3-pentamethyl-N-(2-thiophen-3-ylpropyl)azetidine-1-carboximidamide;hydroiodide (CID 109454149) is N',2,2,3,3-pentamethyl-N-(2-thiophen-3-ylpropyl)azetidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N',2,2,3,3-pentamethyl-N-(2-thiophen-3-ylpropyl)azetidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N',2,2,3,3-pentamethyl-N-(2-thiophen-3-ylpropyl)azetidine-1-carboximidamide;hydroiodide is C/N=C(\NCC(C)c1ccsc1)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of N',2,2,3,3-pentamethyl-N-(2-thiophen-3-ylpropyl)azetidine-1-carboximidamide;hydroiodide?
The InChIKey is WXFYIPZSHHKZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3S.HI/c1-12(13-7-8-20-10-13)9-18-14(17-6)19-11-15(2,3)16(19,4)5;/h7-8,10,12H,9,11H2,1-6H3,(H,17,18);1H.
What are the key properties of N',2,2,3,3-pentamethyl-N-(2-thiophen-3-ylpropyl)azetidine-1-carboximidamide;hydroiodide?
N',2,2,3,3-pentamethyl-N-(2-thiophen-3-ylpropyl)azetidine-1-carboximidamide;hydroiodide has a molecular weight of 421.39 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',2,2,3,3-pentamethyl-N-(2-thiophen-3-ylpropyl)azetidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109454149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).