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

C13H22IN3OS2 — CID 119149756

IUPAC1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NCC1(O)CCSC1.I
InChIInChI=1S/C13H21N3OS2.HI/c1-14-12(15-6-4-11-3-2-7-19-11)16-9-13(17)5-8-18-10-13;/h2-3,7,17H,4-6,8-10H2,1H3,(H2,14,15,16);1H
InChIKeyLXTZCECQUXEPNL-UHFFFAOYSA-N
MW427.38 g/mol
LogP1.94
Rot. Bonds5

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

1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 119149756) has the molecular formula C13H22IN3OS2 and a molecular weight of 427.38 g/mol. Its IUPAC name is 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID119149756
Molecular FormulaC13H22IN3OS2
Molecular Weight427.38 g/mol
Exact Mass427.02
IUPAC Name1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NCC1(O)CCSC1.I
InChIInChI=1S/C13H21N3OS2.HI/c1-14-12(15-6-4-11-3-2-7-19-11)16-9-13(17)5-8-18-10-13;/h2-3,7,17H,4-6,8-10H2,1H3,(H2,14,15,16);1H
InChIKeyLXTZCECQUXEPNL-UHFFFAOYSA-N
XLogP1.94
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 119148730
1-[2-(furan-2-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 119149758
2-methyl-1-[(1-methylcyclopentyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111766427
2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111830972
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350092
1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111766480
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111497736
1-(cyclopropylmethyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349588
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 119162811
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349187
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350781
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350254

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 119149756) is 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCCc1cccs1)NCC1(O)CCSC1.I.
What is the InChIKey of 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is LXTZCECQUXEPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS2.HI/c1-14-12(15-6-4-11-3-2-7-19-11)16-9-13(17)5-8-18-10-13;/h2-3,7,17H,4-6,8-10H2,1H3,(H2,14,15,16);1H.
What are the key properties of 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 427.38 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 119149756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).