2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide

C15H28IN3S — CID 111582712

IUPAC2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C15H27N3S.HI/c1-5-6-7-10-17-14(16-4)18-12-15(2,3)13-9-8-11-19-13;/h8-9,11H,5-7,10,12H2,1-4H3,(H2,16,17,18);1H
InChIKeyWOHZXLFNCLVOAP-UHFFFAOYSA-N
MW409.38 g/mol
LogP4.00
Rot. Bonds7

About 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide

2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide (PubChem CID 111582712) has the molecular formula C15H28IN3S and a molecular weight of 409.38 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide
PubChem CID111582712
Molecular FormulaC15H28IN3S
Molecular Weight409.38 g/mol
Exact Mass409.10
IUPAC Name2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C15H27N3S.HI/c1-5-6-7-10-17-14(16-4)18-12-15(2,3)13-9-8-11-19-13;/h8-9,11H,5-7,10,12H2,1-4H3,(H2,16,17,18);1H
InChIKeyWOHZXLFNCLVOAP-UHFFFAOYSA-N
XLogP4.00
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-(3-butoxypropyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582716
1-[7-(dimethylamino)heptyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582305
1-(3-methoxypropyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582546
1-(2-ethoxyethyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582132
methyl 7-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate
CID 111582004
ethyl 7-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate
CID 111582016
3-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide
CID 111581327
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111581789
tert-butyl N-[2-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111581497
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582700
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111582655
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582278

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide (CID 111582712) is 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide is CCCCCN/C(=N\C)NCC(C)(C)c1cccs1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide?
The InChIKey is WOHZXLFNCLVOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3S.HI/c1-5-6-7-10-17-14(16-4)18-12-15(2,3)13-9-8-11-19-13;/h8-9,11H,5-7,10,12H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide?
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide has a molecular weight of 409.38 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide is sourced from PubChem (CID 111582712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).