2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

C16H26IN5S — CID 111703951

IUPAC2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1cnn(C)c1)NCC(C)c1ccsc1.I
InChIInChI=1S/C16H25N5S.HI/c1-13(15-6-8-22-12-15)9-19-16(17-2)18-7-4-5-14-10-20-21(3)11-14;/h6,8,10-13H,4-5,7,9H2,1-3H3,(H2,17,18,19);1H
InChIKeyMKZAISVYVGNAHE-UHFFFAOYSA-N
MW447.39 g/mol
LogP3.00
Rot. Bonds7

About 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111703951) has the molecular formula C16H26IN5S and a molecular weight of 447.39 g/mol. Its IUPAC name is 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111703951
Molecular FormulaC16H26IN5S
Molecular Weight447.39 g/mol
Exact Mass447.10
IUPAC Name2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1cnn(C)c1)NCC(C)c1ccsc1.I
InChIInChI=1S/C16H25N5S.HI/c1-13(15-6-8-22-12-15)9-19-16(17-2)18-7-4-5-14-10-20-21(3)11-14;/h6,8,10-13H,4-5,7,9H2,1-3H3,(H2,17,18,19);1H
InChIKeyMKZAISVYVGNAHE-UHFFFAOYSA-N
XLogP3.00
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702773
2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703003
1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703317
2-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703653
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549251
1-(2-ethylbutyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111891059
2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111941013
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704707
1-[3-(diethylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702757
1-(2-ethylhexyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111127890
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111680488
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111197405

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111703951) is 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is C/N=C(/NCCCc1cnn(C)c1)NCC(C)c1ccsc1.I.
What is the InChIKey of 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is MKZAISVYVGNAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5S.HI/c1-13(15-6-8-22-12-15)9-19-16(17-2)18-7-4-5-14-10-20-21(3)11-14;/h6,8,10-13H,4-5,7,9H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 447.39 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111703951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).