1,1,3,3-tetramethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide

C9H22IN3S — CID 111800739

IUPAC1,1,3,3-tetramethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCSCCCN=C(N(C)C)N(C)C.I
InChIInChI=1S/C9H21N3S.HI/c1-11(2)9(12(3)4)10-7-6-8-13-5;/h6-8H2,1-5H3;1H
InChIKeyRQHORQXIDOSVEP-UHFFFAOYSA-N
MW331.27 g/mol
LogP1.84
Rot. Bonds4

About 1,1,3,3-tetramethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide

1,1,3,3-tetramethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111800739) has the molecular formula C9H22IN3S and a molecular weight of 331.27 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111800739
Molecular FormulaC9H22IN3S
Molecular Weight331.27 g/mol
Exact Mass331.06
IUPAC Name1,1,3,3-tetramethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCSCCCN=C(N(C)C)N(C)C.I
InChIInChI=1S/C9H21N3S.HI/c1-11(2)9(12(3)4)10-7-6-8-13-5;/h6-8H2,1-5H3;1H
InChIKeyRQHORQXIDOSVEP-UHFFFAOYSA-N
XLogP1.84
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
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 1,1,3,3-tetramethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1,1,3,3-tetramethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide (CID 111800739) is 1,1,3,3-tetramethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1,1,3,3-tetramethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1,1,3,3-tetramethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide is CSCCCN=C(N(C)C)N(C)C.I.
What is the InChIKey of 1,1,3,3-tetramethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is RQHORQXIDOSVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3S.HI/c1-11(2)9(12(3)4)10-7-6-8-13-5;/h6-8H2,1-5H3;1H.
What are the key properties of 1,1,3,3-tetramethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide?
1,1,3,3-tetramethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 331.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111800739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).