2-(cyclobutylmethyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide

C13H28IN3S — CID 109467982

IUPAC2-(cyclobutylmethyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide
SMILESCC(C)CSCCCN/C(N)=N/CC1CCC1.I
InChIInChI=1S/C13H27N3S.HI/c1-11(2)10-17-8-4-7-15-13(14)16-9-12-5-3-6-12;/h11-12H,3-10H2,1-2H3,(H3,14,15,16);1H
InChIKeyVKCVSQUODUBMNP-UHFFFAOYSA-N
MW385.36 g/mol
LogP3.09
Rot. Bonds8

About 2-(cyclobutylmethyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide

2-(cyclobutylmethyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide (PubChem CID 109467982) has the molecular formula C13H28IN3S and a molecular weight of 385.36 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide
PubChem CID109467982
Molecular FormulaC13H28IN3S
Molecular Weight385.36 g/mol
Exact Mass385.10
IUPAC Name2-(cyclobutylmethyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide
SMILESCC(C)CSCCCN/C(N)=N/CC1CCC1.I
InChIInChI=1S/C13H27N3S.HI/c1-11(2)10-17-8-4-7-15-13(14)16-9-12-5-3-6-12;/h11-12H,3-10H2,1-2H3,(H3,14,15,16);1H
InChIKeyVKCVSQUODUBMNP-UHFFFAOYSA-N
XLogP3.09
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-(cyclobutylmethyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide (CID 109467982) is 2-(cyclobutylmethyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(cyclobutylmethyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-(cyclobutylmethyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide is CC(C)CSCCCN/C(N)=N/CC1CCC1.I.
What is the InChIKey of 2-(cyclobutylmethyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide?
The InChIKey is VKCVSQUODUBMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3S.HI/c1-11(2)10-17-8-4-7-15-13(14)16-9-12-5-3-6-12;/h11-12H,3-10H2,1-2H3,(H3,14,15,16);1H.
What are the key properties of 2-(cyclobutylmethyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide?
2-(cyclobutylmethyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide has a molecular weight of 385.36 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109467982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).