1-[(5-bromothiophen-2-yl)methyl]-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide

C12H19BrIN3S — CID 119153479

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NC1CCC1)N(C)Cc1ccc(Br)s1.I
InChIInChI=1S/C12H18BrN3S.HI/c1-14-12(15-9-4-3-5-9)16(2)8-10-6-7-11(13)17-10;/h6-7,9H,3-5,8H2,1-2H3,(H,14,15);1H
InChIKeyCEACLXSFOSNRMM-UHFFFAOYSA-N
MW444.18 g/mol
LogP3.69
Rot. Bonds3

About 1-[(5-bromothiophen-2-yl)methyl]-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide

1-[(5-bromothiophen-2-yl)methyl]-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide (PubChem CID 119153479) has the molecular formula C12H19BrIN3S and a molecular weight of 444.18 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide
PubChem CID119153479
Molecular FormulaC12H19BrIN3S
Molecular Weight444.18 g/mol
Exact Mass442.95
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NC1CCC1)N(C)Cc1ccc(Br)s1.I
InChIInChI=1S/C12H18BrN3S.HI/c1-14-12(15-9-4-3-5-9)16(2)8-10-6-7-11(13)17-10;/h6-7,9H,3-5,8H2,1-2H3,(H,14,15);1H
InChIKeyCEACLXSFOSNRMM-UHFFFAOYSA-N
XLogP3.69
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.18
LogP ≤ 53.69
H-Bond Donors ≤ 51
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]-1,2-dimethyl-3-(thian-4-ylmethyl)guanidine;hydroiodide
CID 119158046
1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide
CID 119132943
1-(1-benzofuran-2-ylmethyl)-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide
CID 119153693
1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111517251
1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-pyridin-4-ylethyl)guanidine
CID 119158049
1-[(5-bromothiophen-2-yl)methyl]-2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111501256
1-[(5-bromothiophen-2-yl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111363478
1-[(5-bromothiophen-2-yl)methyl]-3-[(4-cyanophenyl)methyl]-1,2-dimethylguanidine
CID 111363465
N-[(5-bromothiophen-2-yl)methyl]-N-methylcarbamoyl chloride
CID 115194760
2-[2-(5-bromothiophen-2-yl)ethyl]-1-cyclopentyl-3-ethylguanidine
CID 110990239
1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439562
3-cyclobutyl-1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 119153567

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide (CID 119153479) is 1-[(5-bromothiophen-2-yl)methyl]-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide is C/N=C(/NC1CCC1)N(C)Cc1ccc(Br)s1.I.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide?
The InChIKey is CEACLXSFOSNRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3S.HI/c1-14-12(15-9-4-3-5-9)16(2)8-10-6-7-11(13)17-10;/h6-7,9H,3-5,8H2,1-2H3,(H,14,15);1H.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide?
1-[(5-bromothiophen-2-yl)methyl]-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide has a molecular weight of 444.18 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 119153479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).