1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide

C11H19BrIN3S — CID 111123958

IUPAC1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(Br)s1)NC(C)C.I
InChIInChI=1S/C11H18BrN3S.HI/c1-8(2)15-11(13-3)14-7-6-9-4-5-10(12)16-9;/h4-5,8H,6-7H2,1-3H3,(H2,13,14,15);1H
InChIKeyKISXIVUPPHNOSS-UHFFFAOYSA-N
MW432.17 g/mol
LogP3.24
Rot. Bonds4

About 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide

1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111123958) has the molecular formula C11H19BrIN3S and a molecular weight of 432.17 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
PubChem CID111123958
Molecular FormulaC11H19BrIN3S
Molecular Weight432.17 g/mol
Exact Mass430.95
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(Br)s1)NC(C)C.I
InChIInChI=1S/C11H18BrN3S.HI/c1-8(2)15-11(13-3)14-7-6-9-4-5-10(12)16-9;/h4-5,8H,6-7H2,1-3H3,(H2,13,14,15);1H
InChIKeyKISXIVUPPHNOSS-UHFFFAOYSA-N
XLogP3.24
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.17
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126000
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999960
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344113
1-[2-(5-bromothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111863259
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626225
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111863280
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111609330
N-[2-(5-bromothiophen-2-yl)ethyl]-2-hydroxypropanamide
CID 115140909
(2S)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]propanamide
CID 103794381
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111123694
(2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]propanoic acid
CID 103994680
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111181210

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide (CID 111123958) is 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide is C/N=C(/NCCc1ccc(Br)s1)NC(C)C.I.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is KISXIVUPPHNOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3S.HI/c1-8(2)15-11(13-3)14-7-6-9-4-5-10(12)16-9;/h4-5,8H,6-7H2,1-3H3,(H2,13,14,15);1H.
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 432.17 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111123958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).