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

C13H25IN4S — CID 111097844

IUPAC1-(3-methylbutyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
SMILESCc1csc(CCC/N=C(\N)NCCC(C)C)n1.I
InChIInChI=1S/C13H24N4S.HI/c1-10(2)6-8-16-13(14)15-7-4-5-12-17-11(3)9-18-12;/h9-10H,4-8H2,1-3H3,(H3,14,15,16);1H
InChIKeyRFZPGWXLHNUEAY-UHFFFAOYSA-N
MW396.34 g/mol
LogP2.95
Rot. Bonds7

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

1-(3-methylbutyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111097844) has the molecular formula C13H25IN4S and a molecular weight of 396.34 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
PubChem CID111097844
Molecular FormulaC13H25IN4S
Molecular Weight396.34 g/mol
Exact Mass396.08
IUPAC Name1-(3-methylbutyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
SMILESCc1csc(CCC/N=C(\N)NCCC(C)C)n1.I
InChIInChI=1S/C13H24N4S.HI/c1-10(2)6-8-16-13(14)15-7-4-5-12-17-11(3)9-18-12;/h9-10H,4-8H2,1-3H3,(H3,14,15,16);1H
InChIKeyRFZPGWXLHNUEAY-UHFFFAOYSA-N
XLogP2.95
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 52.95
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-methylbutyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111098770
2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-octylguanidine
CID 111097861
1-(6-methylheptan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111098794
1-ethyl-3-(4-methylpentyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111943351
2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111098800
2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111037783
2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111098814
1-(3,4-dimethylphenyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111097864
2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 110935335
2-(3-methylbutyl)-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111820895
1-ethyl-3-(3-methylbutan-2-yl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111002195
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111401890

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methylbutyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide (CID 111097844) is 1-(3-methylbutyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methylbutyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methylbutyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide is Cc1csc(CCC/N=C(\N)NCCC(C)C)n1.I.
What is the InChIKey of 1-(3-methylbutyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The InChIKey is RFZPGWXLHNUEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S.HI/c1-10(2)6-8-16-13(14)15-7-4-5-12-17-11(3)9-18-12;/h9-10H,4-8H2,1-3H3,(H3,14,15,16);1H.
What are the key properties of 1-(3-methylbutyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
1-(3-methylbutyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 396.34 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111097844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).