1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine

C14H18IN3S2 — CID 111893103

IUPAC1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCCc1ccc(I)s1)NCc1sccc1C
InChIInChI=1S/C14H18IN3S2/c1-10-6-8-19-12(10)9-18-14(16-2)17-7-5-11-3-4-13(15)20-11/h3-4,6,8H,5,7,9H2,1-2H3,(H2,16,17,18)
InChIKeyRZILIYZPXJKBQC-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.63
Rot. Bonds5

About 1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine

1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111893103) has the molecular formula C14H18IN3S2 and a molecular weight of 419.36 g/mol. Its IUPAC name is 1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
PubChem CID111893103
Molecular FormulaC14H18IN3S2
Molecular Weight419.36 g/mol
Exact Mass419.00
IUPAC Name1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCCc1ccc(I)s1)NCc1sccc1C
InChIInChI=1S/C14H18IN3S2/c1-10-6-8-19-12(10)9-18-14(16-2)17-7-5-11-3-4-13(15)20-11/h3-4,6,8H,5,7,9H2,1-2H3,(H2,16,17,18)
InChIKeyRZILIYZPXJKBQC-UHFFFAOYSA-N
XLogP3.63
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.63
H-Bond Donors ≤ 52
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-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349158
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111230589
2-methyl-1-(2-methylsulfonylethyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893752
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111245281
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111589398
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111181210
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111566736
1-(2-ethoxyethyl)-3-[2-(5-iodothiophen-2-yl)ethyl]-2-methylguanidine
CID 111895481
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111530917
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111892395
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951738
1-(5-methoxypentyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893144

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine (CID 111893103) is 1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine is C/N=C(\NCCc1ccc(I)s1)NCc1sccc1C.
What is the InChIKey of 1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is RZILIYZPXJKBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN3S2/c1-10-6-8-19-12(10)9-18-14(16-2)17-7-5-11-3-4-13(15)20-11/h3-4,6,8H,5,7,9H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 419.36 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111893103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).