1-tert-butyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C12H22IN3OS — CID 111823896

IUPAC1-tert-butyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CC(C)(O)c1cccs1.I
InChIInChI=1S/C12H21N3OS.HI/c1-11(2,3)15-10(13)14-8-12(4,16)9-6-5-7-17-9;/h5-7,16H,8H2,1-4H3,(H3,13,14,15);1H
InChIKeyZAFXDSFNFXHTDZ-UHFFFAOYSA-N
MW383.30 g/mol
LogP2.28
Rot. Bonds3

About 1-tert-butyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

1-tert-butyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111823896) has the molecular formula C12H22IN3OS and a molecular weight of 383.30 g/mol. Its IUPAC name is 1-tert-butyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111823896
Molecular FormulaC12H22IN3OS
Molecular Weight383.30 g/mol
Exact Mass383.05
IUPAC Name1-tert-butyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CC(C)(O)c1cccs1.I
InChIInChI=1S/C12H21N3OS.HI/c1-11(2,3)15-10(13)14-8-12(4,16)9-6-5-7-17-9;/h5-7,16H,8H2,1-4H3,(H3,13,14,15);1H
InChIKeyZAFXDSFNFXHTDZ-UHFFFAOYSA-N
XLogP2.28
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 52.28
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-(2-hydroxy-2-thiophen-2-ylpropyl)-1-phenylguanidine;hydroiodide
CID 111444563
1-(4-ethylphenyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111823834
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-propylguanidine
CID 111823877
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111823846
1,1-diethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111823890
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(6-methylheptan-2-yl)guanidine
CID 111823821
1-(cyclobutylmethyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 111823895
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111823844
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111823860
1-tert-butyl-2-[2-(2-chlorophenyl)-2-hydroxypropyl]guanidine;hydroiodide
CID 110061971
2-(2-methyl-2-thiophen-2-ylpropyl)-1-phenylguanidine
CID 78963226
ethyl 4-[[N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111823829

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111823896) is 1-tert-butyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is CC(C)(C)N/C(N)=N/CC(C)(O)c1cccs1.I.
What is the InChIKey of 1-tert-butyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is ZAFXDSFNFXHTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS.HI/c1-11(2,3)15-10(13)14-8-12(4,16)9-6-5-7-17-9;/h5-7,16H,8H2,1-4H3,(H3,13,14,15);1H.
What are the key properties of 1-tert-butyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-tert-butyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 383.30 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111823896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).