1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide

C14H19ClIN3O2S — CID 119141563

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Cl)s1)NCC(O)c1ccc(C)o1.I
InChIInChI=1S/C14H18ClN3O2S.HI/c1-9-3-5-12(20-9)11(19)8-18-14(16-2)17-7-10-4-6-13(15)21-10;/h3-6,11,19H,7-8H2,1-2H3,(H2,16,17,18);1H
InChIKeyRQPDYJBTVDVMII-UHFFFAOYSA-N
MW455.75 g/mol
LogP3.32
Rot. Bonds5

About 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide

1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 119141563) has the molecular formula C14H19ClIN3O2S and a molecular weight of 455.75 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID119141563
Molecular FormulaC14H19ClIN3O2S
Molecular Weight455.75 g/mol
Exact Mass454.99
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Cl)s1)NCC(O)c1ccc(C)o1.I
InChIInChI=1S/C14H18ClN3O2S.HI/c1-9-3-5-12(20-9)11(19)8-18-14(16-2)17-7-10-4-6-13(15)21-10;/h3-6,11,19H,7-8H2,1-2H3,(H2,16,17,18);1H
InChIKeyRQPDYJBTVDVMII-UHFFFAOYSA-N
XLogP3.32
TPSA69.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.75
LogP ≤ 53.32
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-[(5-bromothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141595
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
CID 119139620
1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141942
1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 119141589
1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 119154904
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine
CID 119141556
1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 119141610
1-[(5-chlorothiophen-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 119131183
1-[(5-chlorothiophen-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 119131184
1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)guanidine;hydroiodide
CID 119141537
1-butan-2-yl-3-[(5-chlorothiophen-2-yl)methyl]-2-methylguanidine
CID 119115433
1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)guanidine
CID 119141538

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide (CID 119141563) is 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(Cl)s1)NCC(O)c1ccc(C)o1.I.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is RQPDYJBTVDVMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S.HI/c1-9-3-5-12(20-9)11(19)8-18-14(16-2)17-7-10-4-6-13(15)21-10;/h3-6,11,19H,7-8H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 455.75 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119141563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).