1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

C19H30IN5S — CID 111278362

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(SC)cc1)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C19H29N5S.HI/c1-5-20-19(22-14-17-7-9-18(25-4)10-8-17)21-11-6-12-24-16(3)13-15(2)23-24;/h7-10,13H,5-6,11-12,14H2,1-4H3,(H2,20,21,22);1H
InChIKeySKGPEAJFMLPKCY-UHFFFAOYSA-N
MW487.46 g/mol
LogP3.99
Rot. Bonds8

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111278362) has the molecular formula C19H30IN5S and a molecular weight of 487.46 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
PubChem CID111278362
Molecular FormulaC19H30IN5S
Molecular Weight487.46 g/mol
Exact Mass487.13
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(SC)cc1)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C19H29N5S.HI/c1-5-20-19(22-14-17-7-9-18(25-4)10-8-17)21-11-6-12-24-16(3)13-15(2)23-24;/h7-10,13H,5-6,11-12,14H2,1-4H3,(H2,20,21,22);1H
InChIKeySKGPEAJFMLPKCY-UHFFFAOYSA-N
XLogP3.99
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 53.99
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

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111278866
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111278378
2-[(4-bromo-3-fluorophenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111280773
2-[(3-chlorophenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111176381
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111279936
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine
CID 111279191
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111278238
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111280394
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111278239
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111278122
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111279446
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111278656

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (CID 111278362) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(SC)cc1)NCCCn1nc(C)cc1C.I.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is SKGPEAJFMLPKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5S.HI/c1-5-20-19(22-14-17-7-9-18(25-4)10-8-17)21-11-6-12-24-16(3)13-15(2)23-24;/h7-10,13H,5-6,11-12,14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 487.46 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111278362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).