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

C20H26IN5S — CID 111582363

IUPAC2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cnn(-c2ccccc2)c1)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C20H25N5S.HI/c1-20(2,18-10-7-11-26-18)15-23-19(21-3)22-12-16-13-24-25(14-16)17-8-5-4-6-9-17;/h4-11,13-14H,12,15H2,1-3H3,(H2,21,22,23);1H
InChIKeyBYMXRCZONZGPAA-UHFFFAOYSA-N
MW495.43 g/mol
LogP4.19
Rot. Bonds6

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

2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111582363) has the molecular formula C20H26IN5S and a molecular weight of 495.43 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111582363
Molecular FormulaC20H26IN5S
Molecular Weight495.43 g/mol
Exact Mass495.10
IUPAC Name2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cnn(-c2ccccc2)c1)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C20H25N5S.HI/c1-20(2,18-10-7-11-26-18)15-23-19(21-3)22-12-16-13-24-25(14-16)17-8-5-4-6-9-17;/h4-11,13-14H,12,15H2,1-3H3,(H2,21,22,23);1H
InChIKeyBYMXRCZONZGPAA-UHFFFAOYSA-N
XLogP4.19
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.43
LogP ≤ 54.19
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

2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111135340
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111227893
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111581432
1-butyl-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111151025
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111131664
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111710822
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582574
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111182855
1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111891220
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111125787
1-hexyl-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111161492
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111898501

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111582363) is 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cnn(-c2ccccc2)c1)NCC(C)(C)c1cccs1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is BYMXRCZONZGPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5S.HI/c1-20(2,18-10-7-11-26-18)15-23-19(21-3)22-12-16-13-24-25(14-16)17-8-5-4-6-9-17;/h4-11,13-14H,12,15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 495.43 g/mol, XLogP of 4.19, 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-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111582363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).