1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]-2-methylguanidine

C16H18BrN3O2S — CID 111379338

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCc1ccc(Br)s1
InChIInChI=1S/C16H18BrN3O2S/c1-18-16(20-9-12-3-5-15(17)23-12)19-7-6-11-2-4-13-14(8-11)22-10-21-13/h2-5,8H,6-7,9-10H2,1H3,(H2,18,19,20)
InChIKeyOLUMIEYCYSUVHI-UHFFFAOYSA-N
MW396.31 g/mol
LogP3.15
Rot. Bonds5

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]-2-methylguanidine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]-2-methylguanidine (PubChem CID 111379338) has the molecular formula C16H18BrN3O2S and a molecular weight of 396.31 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]-2-methylguanidine
PubChem CID111379338
Molecular FormulaC16H18BrN3O2S
Molecular Weight396.31 g/mol
Exact Mass395.03
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCc1ccc(Br)s1
InChIInChI=1S/C16H18BrN3O2S/c1-18-16(20-9-12-3-5-15(17)23-12)19-7-6-11-2-4-13-14(8-11)22-10-21-13/h2-5,8H,6-7,9-10H2,1H3,(H2,18,19,20)
InChIKeyOLUMIEYCYSUVHI-UHFFFAOYSA-N
XLogP3.15
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 53.15
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'}

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Related Compounds

1-[(5-bromothiophen-2-yl)methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine
CID 111563242
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine
CID 111380175
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine
CID 111844292
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360289
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine
CID 111379227
2-(1,3-benzodioxol-5-ylmethyl)-1-[(5-bromothiophen-2-yl)methyl]-3-ethylguanidine
CID 111844277
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111379253
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214767
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine
CID 111797249

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]-2-methylguanidine (CID 111379338) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]-2-methylguanidine is C/N=C(/NCCc1ccc2c(c1)OCO2)NCc1ccc(Br)s1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]-2-methylguanidine?
The InChIKey is OLUMIEYCYSUVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2S/c1-18-16(20-9-12-3-5-15(17)23-12)19-7-6-11-2-4-13-14(8-11)22-10-21-13/h2-5,8H,6-7,9-10H2,1H3,(H2,18,19,20).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]-2-methylguanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]-2-methylguanidine has a molecular weight of 396.31 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111379338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).