1-(4-methylphenyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

C15H20IN3S — CID 111758160

IUPAC1-(4-methylphenyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CC(C)c2ccsc2)cc1.I
InChIInChI=1S/C15H19N3S.HI/c1-11-3-5-14(6-4-11)18-15(16)17-9-12(2)13-7-8-19-10-13;/h3-8,10,12H,9H2,1-2H3,(H3,16,17,18);1H
InChIKeyJBQJOLIVKAKGDZ-UHFFFAOYSA-N
MW401.32 g/mol
LogP4.20
Rot. Bonds4

About 1-(4-methylphenyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

1-(4-methylphenyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111758160) has the molecular formula C15H20IN3S and a molecular weight of 401.32 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111758160
Molecular FormulaC15H20IN3S
Molecular Weight401.32 g/mol
Exact Mass401.04
IUPAC Name1-(4-methylphenyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CC(C)c2ccsc2)cc1.I
InChIInChI=1S/C15H19N3S.HI/c1-11-3-5-14(6-4-11)18-15(16)17-9-12(2)13-7-8-19-10-13;/h3-8,10,12H,9H2,1-2H3,(H3,16,17,18);1H
InChIKeyJBQJOLIVKAKGDZ-UHFFFAOYSA-N
XLogP4.20
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 54.20
H-Bond Donors ≤ 52
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

1-phenyl-2-(2-thiophen-3-ylpropyl)guanidine
CID 111498176
1-(3-propan-2-ylphenyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111758196
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-thiophen-3-ylpropyl)guanidine
CID 111758157
1-(3-ethylphenyl)-2-(2-thiophen-3-ylpropyl)guanidine
CID 111758177
1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111758198
2-(2,2-difluoroethyl)-1-(4-methylphenyl)guanidine
CID 111757688
2-[2-(2-methoxyphenyl)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111097644
2-[2-(3-methylphenyl)propyl]-1-phenylguanidine
CID 111459323
1-(4-methylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111042523
N'-(2-thiophen-3-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111758200
2-(2-methoxy-2-phenylethyl)-1-(4-methylphenyl)guanidine;hydroiodide
CID 111043587
2-[2-[cyclopropyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111099075

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(4-methylphenyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111758160) is 1-(4-methylphenyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(4-methylphenyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(4-methylphenyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CC(C)c2ccsc2)cc1.I.
What is the InChIKey of 1-(4-methylphenyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is JBQJOLIVKAKGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S.HI/c1-11-3-5-14(6-4-11)18-15(16)17-9-12(2)13-7-8-19-10-13;/h3-8,10,12H,9H2,1-2H3,(H3,16,17,18);1H.
What are the key properties of 1-(4-methylphenyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
1-(4-methylphenyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 401.32 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111758160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).