1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

C15H17BrIN3O2S — CID 111939028

IUPAC1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccsc1)NCc1cc(Br)c2c(c1)OCO2.I
InChIInChI=1S/C15H16BrN3O2S.HI/c1-17-15(18-6-10-2-3-22-8-10)19-7-11-4-12(16)14-13(5-11)20-9-21-14;/h2-5,8H,6-7,9H2,1H3,(H2,17,18,19);1H
InChIKeyGSLVZMXWPLADNG-UHFFFAOYSA-N
MW510.20 g/mol
LogP3.72
Rot. Bonds4

About 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111939028) has the molecular formula C15H17BrIN3O2S and a molecular weight of 510.20 g/mol. Its IUPAC name is 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111939028
Molecular FormulaC15H17BrIN3O2S
Molecular Weight510.20 g/mol
Exact Mass508.93
IUPAC Name1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccsc1)NCc1cc(Br)c2c(c1)OCO2.I
InChIInChI=1S/C15H16BrN3O2S.HI/c1-17-15(18-6-10-2-3-22-8-10)19-7-11-4-12(16)14-13(5-11)20-9-21-14;/h2-5,8H,6-7,9H2,1H3,(H2,17,18,19);1H
InChIKeyGSLVZMXWPLADNG-UHFFFAOYSA-N
XLogP3.72
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.20
LogP ≤ 53.72
H-Bond Donors ≤ 52
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-(1,3-benzodioxol-5-ylmethyl)-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine
CID 111846323
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 119149243
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine
CID 111380175
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-(cyclobutylmethyl)-2-methylguanidine
CID 119151309
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111224124
1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941325
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111339861
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111391941
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941131
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111700448
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111007133
1-[(2-ethylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111635808

Frequently Asked Questions

What is the IUPAC name of 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111939028) is 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccsc1)NCc1cc(Br)c2c(c1)OCO2.I.
What is the InChIKey of 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is GSLVZMXWPLADNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2S.HI/c1-17-15(18-6-10-2-3-22-8-10)19-7-11-4-12(16)14-13(5-11)20-9-21-14;/h2-5,8H,6-7,9H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 510.20 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111939028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).