1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide

C13H28IN3OS — CID 111908030

IUPAC1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCSC1)NCCC(C)C.I
InChIInChI=1S/C13H27N3OS.HI/c1-4-14-12(15-7-5-11(2)3)16-9-13(17)6-8-18-10-13;/h11,17H,4-10H2,1-3H3,(H2,14,15,16);1H
InChIKeyHEXLQZMBVPYUEY-UHFFFAOYSA-N
MW401.36 g/mol
LogP2.07
Rot. Bonds6

About 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide

1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111908030) has the molecular formula C13H28IN3OS and a molecular weight of 401.36 g/mol. Its IUPAC name is 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide
PubChem CID111908030
Molecular FormulaC13H28IN3OS
Molecular Weight401.36 g/mol
Exact Mass401.10
IUPAC Name1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCSC1)NCCC(C)C.I
InChIInChI=1S/C13H27N3OS.HI/c1-4-14-12(15-7-5-11(2)3)16-9-13(17)6-8-18-10-13;/h11,17H,4-10H2,1-3H3,(H2,14,15,16);1H
InChIKeyHEXLQZMBVPYUEY-UHFFFAOYSA-N
XLogP2.07
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide (CID 111908030) is 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide is CCN/C(=N\CC1(O)CCSC1)NCCC(C)C.I.
What is the InChIKey of 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is HEXLQZMBVPYUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3OS.HI/c1-4-14-12(15-7-5-11(2)3)16-9-13(17)6-8-18-10-13;/h11,17H,4-10H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide?
1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 401.36 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111908030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).