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

C12H26IN3S — CID 109467962

IUPAC2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCCSCC(C)C.I
InChIInChI=1S/C12H25N3S.HI/c1-10(2)8-15-12(13)14-6-5-7-16-9-11(3)4;/h11H,1,5-9H2,2-4H3,(H3,13,14,15);1H
InChIKeyXMQYGUNIZXDTCI-UHFFFAOYSA-N
MW371.33 g/mol
LogP2.86
Rot. Bonds8

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

2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide (PubChem CID 109467962) has the molecular formula C12H26IN3S and a molecular weight of 371.33 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide
PubChem CID109467962
Molecular FormulaC12H26IN3S
Molecular Weight371.33 g/mol
Exact Mass371.09
IUPAC Name2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCCSCC(C)C.I
InChIInChI=1S/C12H25N3S.HI/c1-10(2)8-15-12(13)14-6-5-7-16-9-11(3)4;/h11H,1,5-9H2,2-4H3,(H3,13,14,15);1H
InChIKeyXMQYGUNIZXDTCI-UHFFFAOYSA-N
XLogP2.86
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 52.86
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide (CID 109467962) is 2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide is C=C(C)C/N=C(\N)NCCCSCC(C)C.I.
What is the InChIKey of 2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide?
The InChIKey is XMQYGUNIZXDTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3S.HI/c1-10(2)8-15-12(13)14-6-5-7-16-9-11(3)4;/h11H,1,5-9H2,2-4H3,(H3,13,14,15);1H.
What are the key properties of 2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide?
2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide has a molecular weight of 371.33 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)-1-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109467962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).