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

C11H24IN3OS — CID 111601187

IUPAC2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/CC1(O)CCSC1.I
InChIInChI=1S/C11H23N3OS.HI/c1-9(2)3-5-13-10(12)14-7-11(15)4-6-16-8-11;/h9,15H,3-8H2,1-2H3,(H3,12,13,14);1H
InChIKeyVATJFCPFXKKCEN-UHFFFAOYSA-N
MW373.30 g/mol
LogP1.42
Rot. Bonds5

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

2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111601187) has the molecular formula C11H24IN3OS and a molecular weight of 373.30 g/mol. Its IUPAC name is 2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
PubChem CID111601187
Molecular FormulaC11H24IN3OS
Molecular Weight373.30 g/mol
Exact Mass373.07
IUPAC Name2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/CC1(O)CCSC1.I
InChIInChI=1S/C11H23N3OS.HI/c1-9(2)3-5-13-10(12)14-7-11(15)4-6-16-8-11;/h9,15H,3-8H2,1-2H3,(H3,12,13,14);1H
InChIKeyVATJFCPFXKKCEN-UHFFFAOYSA-N
XLogP1.42
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 51.42
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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Related Compounds

2-[(1-hydroxycyclopentyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111088614
1-(3-methylbutyl)-2-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide
CID 111807719
2-[(1-methoxycyclobutyl)methyl]-1-(3-methylbutyl)guanidine
CID 110017986
1-(3,4-dimethoxyphenyl)-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide
CID 111601195
1-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylpentyl)urea
CID 111618516
2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111091549
2-[4-[(3-hydroxythiolan-3-yl)methyl]triazol-1-yl]-N-(3-methylbutyl)propanamide
CID 167984763
1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111908024
N'-[(3-hydroxythiolan-3-yl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111601173
2-(3-cyclopropylpropyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111816691
N-[3-[[amino-(3-methylbutylamino)methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 111752297
1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-prop-2-enylguanidine
CID 111908037

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide (CID 111601187) is 2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide is CC(C)CCN/C(N)=N/CC1(O)CCSC1.I.
What is the InChIKey of 2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is VATJFCPFXKKCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3OS.HI/c1-9(2)3-5-13-10(12)14-7-11(15)4-6-16-8-11;/h9,15H,3-8H2,1-2H3,(H3,12,13,14);1H.
What are the key properties of 2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 373.30 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111601187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).