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

C13H22IN3OS — CID 119148730

IUPAC1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1cccs1)NCC1(O)CCC1.I
InChIInChI=1S/C13H21N3OS.HI/c1-14-12(16-10-13(17)6-3-7-13)15-8-5-11-4-2-9-18-11;/h2,4,9,17H,3,5-8,10H2,1H3,(H2,14,15,16);1H
InChIKeyADARRAOTUFQTFS-UHFFFAOYSA-N
MW395.31 g/mol
LogP1.99
Rot. Bonds5

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

1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 119148730) has the molecular formula C13H22IN3OS and a molecular weight of 395.31 g/mol. Its IUPAC name is 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID119148730
Molecular FormulaC13H22IN3OS
Molecular Weight395.31 g/mol
Exact Mass395.05
IUPAC Name1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1cccs1)NCC1(O)CCC1.I
InChIInChI=1S/C13H21N3OS.HI/c1-14-12(16-10-13(17)6-3-7-13)15-8-5-11-4-2-9-18-11;/h2,4,9,17H,3,5-8,10H2,1H3,(H2,14,15,16);1H
InChIKeyADARRAOTUFQTFS-UHFFFAOYSA-N
XLogP1.99
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 51.99
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

1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 119149756
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
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111497736
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350092
1-[2-(furan-2-yl)ethyl]-3-[(1-hydroxycyclobutyl)methyl]-2-methylguanidine
CID 119148733
1-[(2-thiophen-2-ylethylamino)methyl]cycloheptan-1-ol
CID 60900091
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111497737
1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111766480
1-(cyclopropylmethyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349588
2-cyclohexyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111351459
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-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 119148730) is 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(/NCCc1cccs1)NCC1(O)CCC1.I.
What is the InChIKey of 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is ADARRAOTUFQTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS.HI/c1-14-12(16-10-13(17)6-3-7-13)15-8-5-11-4-2-9-18-11;/h2,4,9,17H,3,5-8,10H2,1H3,(H2,14,15,16);1H.
What are the key properties of 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 395.31 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 119148730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).