1-(3,4-dimethylphenyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide

C16H23IN4S — CID 111097864

IUPAC1-(3,4-dimethylphenyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
SMILESCc1csc(CCC/N=C(\N)Nc2ccc(C)c(C)c2)n1.I
InChIInChI=1S/C16H22N4S.HI/c1-11-6-7-14(9-12(11)2)20-16(17)18-8-4-5-15-19-13(3)10-21-15;/h6-7,9-10H,4-5,8H2,1-3H3,(H3,17,18,20);1H
InChIKeyQFAPVXDHBODWLK-UHFFFAOYSA-N
MW430.36 g/mol
LogP4.05
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide

1-(3,4-dimethylphenyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111097864) has the molecular formula C16H23IN4S and a molecular weight of 430.36 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
PubChem CID111097864
Molecular FormulaC16H23IN4S
Molecular Weight430.36 g/mol
Exact Mass430.07
IUPAC Name1-(3,4-dimethylphenyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
SMILESCc1csc(CCC/N=C(\N)Nc2ccc(C)c(C)c2)n1.I
InChIInChI=1S/C16H22N4S.HI/c1-11-6-7-14(9-12(11)2)20-16(17)18-8-4-5-15-19-13(3)10-21-15;/h6-7,9-10H,4-5,8H2,1-3H3,(H3,17,18,20);1H
InChIKeyQFAPVXDHBODWLK-UHFFFAOYSA-N
XLogP4.05
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3,4-dimethylphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 119117852
1-(4-ethylphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111098804
1-(3-methylbutyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111097844
2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-octylguanidine
CID 111097861
1-(3-methylbutyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111098770
1-(2,5-diethoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111098843
1-(3,4-dimethylphenyl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111817236
2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 110935335
2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111098800
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,4-dimethylphenyl)guanidine
CID 111064170
ethyl 4-[[amino-(3,4-dimethylanilino)methylidene]amino]butanoate;hydroiodide
CID 111025604
2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111098814

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide (CID 111097864) is 1-(3,4-dimethylphenyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide is Cc1csc(CCC/N=C(\N)Nc2ccc(C)c(C)c2)n1.I.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The InChIKey is QFAPVXDHBODWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S.HI/c1-11-6-7-14(9-12(11)2)20-16(17)18-8-4-5-15-19-13(3)10-21-15;/h6-7,9-10H,4-5,8H2,1-3H3,(H3,17,18,20);1H.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
1-(3,4-dimethylphenyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 430.36 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111097864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).