2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C18H24BrIN4S — CID 111076729

IUPAC2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC1CCN(c2ccc(Br)cc2)C1)NCCc1cccs1
InChIInChI=1S/C18H23BrN4S.HI/c19-15-3-5-16(6-4-15)23-10-8-14(13-23)12-22-18(20)21-9-7-17-2-1-11-24-17;/h1-6,11,14H,7-10,12-13H2,(H3,20,21,22);1H
InChIKeyXDUCTFKWCFFUJP-UHFFFAOYSA-N
MW535.29 g/mol
LogP4.10
Rot. Bonds6

About 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide

2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111076729) has the molecular formula C18H24BrIN4S and a molecular weight of 535.29 g/mol. Its IUPAC name is 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111076729
Molecular FormulaC18H24BrIN4S
Molecular Weight535.29 g/mol
Exact Mass533.99
IUPAC Name2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC1CCN(c2ccc(Br)cc2)C1)NCCc1cccs1
InChIInChI=1S/C18H23BrN4S.HI/c19-15-3-5-16(6-4-15)23-10-8-14(13-23)12-22-18(20)21-9-7-17-2-1-11-24-17;/h1-6,11,14H,7-10,12-13H2,(H3,20,21,22);1H
InChIKeyXDUCTFKWCFFUJP-UHFFFAOYSA-N
XLogP4.10
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.29
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111082097
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111076705
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-butylguanidine
CID 111076708
1-(2-thiophen-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111084350
2-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 122098466
2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 119119724
2-[(1-phenylpyrrolidin-3-yl)methyl]-1-propylguanidine
CID 111065706
2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 119119725
2-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351087
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258129
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110926516
N-[2-[[N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927009

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111076729) is 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is I.N/C(=N\CC1CCN(c2ccc(Br)cc2)C1)NCCc1cccs1.
What is the InChIKey of 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is XDUCTFKWCFFUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4S.HI/c19-15-3-5-16(6-4-15)23-10-8-14(13-23)12-22-18(20)21-9-7-17-2-1-11-24-17;/h1-6,11,14H,7-10,12-13H2,(H3,20,21,22);1H.
What are the key properties of 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 535.29 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111076729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).