3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

C19H30IN5S — CID 111299030

IUPAC3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Cn1cccn1)N(C)Cc1ccc(SC)cc1.I
InChIInChI=1S/C19H29N5S.HI/c1-5-20-19(21-13-16(2)14-24-12-6-11-22-24)23(3)15-17-7-9-18(25-4)10-8-17;/h6-12,16H,5,13-15H2,1-4H3,(H,20,21);1H
InChIKeyKSJOOXIPAUSUJL-UHFFFAOYSA-N
MW487.46 g/mol
LogP3.96
Rot. Bonds8

About 3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111299030) has the molecular formula C19H30IN5S and a molecular weight of 487.46 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
PubChem CID111299030
Molecular FormulaC19H30IN5S
Molecular Weight487.46 g/mol
Exact Mass487.13
IUPAC Name3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Cn1cccn1)N(C)Cc1ccc(SC)cc1.I
InChIInChI=1S/C19H29N5S.HI/c1-5-20-19(21-13-16(2)14-24-12-6-11-22-24)23(3)15-17-7-9-18(25-4)10-8-17;/h6-12,16H,5,13-15H2,1-4H3,(H,20,21);1H
InChIKeyKSJOOXIPAUSUJL-UHFFFAOYSA-N
XLogP3.96
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
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

3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299368
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111281515
1-butyl-3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111159527
3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111298857
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111272788
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111288646
N-benzyl-2-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]acetamide
CID 111299261
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111286486
1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-propan-2-ylguanidine;hydroiodide
CID 111126008
N-butan-2-yl-3-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide
CID 111299034
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111294188
3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111299530

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (CID 111299030) is 3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(C)Cn1cccn1)N(C)Cc1ccc(SC)cc1.I.
What is the InChIKey of 3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is KSJOOXIPAUSUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5S.HI/c1-5-20-19(21-13-16(2)14-24-12-6-11-22-24)23(3)15-17-7-9-18(25-4)10-8-17;/h6-12,16H,5,13-15H2,1-4H3,(H,20,21);1H.
What are the key properties of 3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 487.46 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111299030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).