2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C18H30IN5S — CID 111582067

IUPAC2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c(C)nn(C)c1C)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C18H29N5S.HI/c1-13-15(14(2)23(6)22-13)9-10-20-17(19-5)21-12-18(3,4)16-8-7-11-24-16;/h7-8,11H,9-10,12H2,1-6H3,(H2,19,20,21);1H
InChIKeyNEMXFVBSMSGWOL-UHFFFAOYSA-N
MW475.44 g/mol
LogP3.40
Rot. Bonds6

About 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111582067) has the molecular formula C18H30IN5S and a molecular weight of 475.44 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111582067
Molecular FormulaC18H30IN5S
Molecular Weight475.44 g/mol
Exact Mass475.13
IUPAC Name2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c(C)nn(C)c1C)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C18H29N5S.HI/c1-13-15(14(2)23(6)22-13)9-10-20-17(19-5)21-12-18(3,4)16-8-7-11-24-16;/h7-8,11H,9-10,12H2,1-6H3,(H2,19,20,21);1H
InChIKeyNEMXFVBSMSGWOL-UHFFFAOYSA-N
XLogP3.40
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111606858
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111610693
2-methyl-1-(2-phenylethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111134476
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111582712
2-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111295280
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109403771
1-[(2-ethylphenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111635774
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582660
1-(2-ethoxyethyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582132
tert-butyl N-[2-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111581497
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952893
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111362093

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111582067) is 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1c(C)nn(C)c1C)NCC(C)(C)c1cccs1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is NEMXFVBSMSGWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5S.HI/c1-13-15(14(2)23(6)22-13)9-10-20-17(19-5)21-12-18(3,4)16-8-7-11-24-16;/h7-8,11H,9-10,12H2,1-6H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 475.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111582067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).