1-butyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C13H24IN3S — CID 111582730

IUPAC1-butyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCCCN/C(N)=N/CC(C)(C)c1cccs1.I
InChIInChI=1S/C13H23N3S.HI/c1-4-5-8-15-12(14)16-10-13(2,3)11-7-6-9-17-11;/h6-7,9H,4-5,8,10H2,1-3H3,(H3,14,15,16);1H
InChIKeyPATJZQDUHKUGII-UHFFFAOYSA-N
MW381.33 g/mol
LogP3.35
Rot. Bonds6

About 1-butyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

1-butyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111582730) has the molecular formula C13H24IN3S and a molecular weight of 381.33 g/mol. Its IUPAC name is 1-butyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111582730
Molecular FormulaC13H24IN3S
Molecular Weight381.33 g/mol
Exact Mass381.07
IUPAC Name1-butyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCCCN/C(N)=N/CC(C)(C)c1cccs1.I
InChIInChI=1S/C13H23N3S.HI/c1-4-5-8-15-12(14)16-10-13(2,3)11-7-6-9-17-11;/h6-7,9H,4-5,8,10H2,1-3H3,(H3,14,15,16);1H
InChIKeyPATJZQDUHKUGII-UHFFFAOYSA-N
XLogP3.35
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 53.35
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

2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-propylguanidine
CID 111823877
1-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111101336
2-(2-methyl-2-thiophen-2-ylpropyl)-1-phenylguanidine
CID 78963226
1-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine
CID 111101337
1-cyclopentyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 78963230
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111582712
1-amino-3-(3-methoxypropyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 116515911
1-ethyl-3-(2-hydroxyethyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111985237
1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111581471
1-(3-ethoxypropyl)-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581135
2-butyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111023170
N-[3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111581620

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111582730) is 1-butyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is CCCCN/C(N)=N/CC(C)(C)c1cccs1.I.
What is the InChIKey of 1-butyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is PATJZQDUHKUGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S.HI/c1-4-5-8-15-12(14)16-10-13(2,3)11-7-6-9-17-11;/h6-7,9H,4-5,8,10H2,1-3H3,(H3,14,15,16);1H.
What are the key properties of 1-butyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-butyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 381.33 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111582730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).