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

C10H17BrIN3S — CID 111126000

IUPAC1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Br)s1)NC(C)C.I
InChIInChI=1S/C10H16BrN3S.HI/c1-7(2)14-10(12-3)13-6-8-4-5-9(11)15-8;/h4-5,7H,6H2,1-3H3,(H2,12,13,14);1H
InChIKeyORYHGOVEQXHENM-UHFFFAOYSA-N
MW418.14 g/mol
LogP3.20
Rot. Bonds3

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

1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111126000) has the molecular formula C10H17BrIN3S and a molecular weight of 418.14 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
PubChem CID111126000
Molecular FormulaC10H17BrIN3S
Molecular Weight418.14 g/mol
Exact Mass416.94
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Br)s1)NC(C)C.I
InChIInChI=1S/C10H16BrN3S.HI/c1-7(2)14-10(12-3)13-6-8-4-5-9(11)15-8;/h4-5,7H,6H2,1-3H3,(H2,12,13,14);1H
InChIKeyORYHGOVEQXHENM-UHFFFAOYSA-N
XLogP3.20
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.14
LogP ≤ 53.20
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-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111123958
2-methyl-1-propan-2-yl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111124758
1-[(5-bromothiophen-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999365
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001803
2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 119132963
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415172
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931007
1-[(5-bromothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141595
1-butan-2-yl-3-[(5-chlorothiophen-2-yl)methyl]-2-methylguanidine
CID 119115433
1-[(5-bromothiophen-2-yl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975673
1-[(5-bromothiophen-2-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409676
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111626768

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide (CID 111126000) is 1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide is C/N=C(/NCc1ccc(Br)s1)NC(C)C.I.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is ORYHGOVEQXHENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3S.HI/c1-7(2)14-10(12-3)13-6-8-4-5-9(11)15-8;/h4-5,7H,6H2,1-3H3,(H2,12,13,14);1H.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 418.14 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111126000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).