1-[2-(furan-2-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide

C13H22IN3O2S — CID 119149758

IUPAC1-[2-(furan-2-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccco1)NCC1(O)CCSC1.I
InChIInChI=1S/C13H21N3O2S.HI/c1-14-12(15-6-4-11-3-2-7-18-11)16-9-13(17)5-8-19-10-13;/h2-3,7,17H,4-6,8-10H2,1H3,(H2,14,15,16);1H
InChIKeyMFLAWWIWUHTBRP-UHFFFAOYSA-N
MW411.31 g/mol
LogP1.47
Rot. Bonds5

About 1-[2-(furan-2-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 119149758) has the molecular formula C13H22IN3O2S and a molecular weight of 411.31 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID119149758
Molecular FormulaC13H22IN3O2S
Molecular Weight411.31 g/mol
Exact Mass411.05
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccco1)NCC1(O)CCSC1.I
InChIInChI=1S/C13H21N3O2S.HI/c1-14-12(15-6-4-11-3-2-7-18-11)16-9-13(17)5-8-19-10-13;/h2-3,7,17H,4-6,8-10H2,1H3,(H2,14,15,16);1H
InChIKeyMFLAWWIWUHTBRP-UHFFFAOYSA-N
XLogP1.47
TPSA69.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 51.47
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-[2-(furan-2-yl)ethyl]-3-[(1-hydroxycyclobutyl)methyl]-2-methylguanidine
CID 119148733
1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 119149756
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111355498
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111355012
1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111649605
1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111831091
1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110050571
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 119162811
1-[2-(4-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111228882
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111355969
1-(2-chloroprop-2-enyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 119141173
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833501

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide (CID 119149758) is 1-[2-(furan-2-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccco1)NCC1(O)CCSC1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is MFLAWWIWUHTBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S.HI/c1-14-12(15-6-4-11-3-2-7-18-11)16-9-13(17)5-8-19-10-13;/h2-3,7,17H,4-6,8-10H2,1H3,(H2,14,15,16);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 411.31 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119149758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).