1-[2-(4-bromophenyl)sulfanylpropyl]-3-cyclopropyl-2-methylguanidine;hydroiodide

C14H21BrIN3S — CID 111112035

IUPAC1-[2-(4-bromophenyl)sulfanylpropyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(C)Sc1ccc(Br)cc1)NC1CC1.I
InChIInChI=1S/C14H20BrN3S.HI/c1-10(19-13-7-3-11(15)4-8-13)9-17-14(16-2)18-12-5-6-12;/h3-4,7-8,10,12H,5-6,9H2,1-2H3,(H2,16,17,18);1H
InChIKeyJIEFMMAEZPUWIM-UHFFFAOYSA-N
MW470.22 g/mol
LogP3.88
Rot. Bonds5

About 1-[2-(4-bromophenyl)sulfanylpropyl]-3-cyclopropyl-2-methylguanidine;hydroiodide

1-[2-(4-bromophenyl)sulfanylpropyl]-3-cyclopropyl-2-methylguanidine;hydroiodide (PubChem CID 111112035) has the molecular formula C14H21BrIN3S and a molecular weight of 470.22 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)sulfanylpropyl]-3-cyclopropyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)sulfanylpropyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
PubChem CID111112035
Molecular FormulaC14H21BrIN3S
Molecular Weight470.22 g/mol
Exact Mass468.97
IUPAC Name1-[2-(4-bromophenyl)sulfanylpropyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(C)Sc1ccc(Br)cc1)NC1CC1.I
InChIInChI=1S/C14H20BrN3S.HI/c1-10(19-13-7-3-11(15)4-8-13)9-17-14(16-2)18-12-5-6-12;/h3-4,7-8,10,12H,5-6,9H2,1-2H3,(H2,16,17,18);1H
InChIKeyJIEFMMAEZPUWIM-UHFFFAOYSA-N
XLogP3.88
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.22
LogP ≤ 53.88
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-(4-bromophenyl)sulfanylpropyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111555098
1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111555124
1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111991467
N-[2-(4-bromophenyl)sulfanylpropyl]-4-hydroxy-N'-methylpiperidine-1-carboximidamide
CID 119160138
2-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111991177
1-(cyclopropylmethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677339
ethyl 4-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111496158
1-[2-(4-bromophenyl)sulfanylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111555136
1-cyclopropyl-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide
CID 111179317
(2R)-2-amino-N-[2-(4-bromophenyl)sulfanylpropyl]propanamide
CID 119322850
N-[2-(4-bromophenyl)sulfanylpropyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119322845
2-[2-(4-bromophenyl)sulfanylpropylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119184859

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)sulfanylpropyl]-3-cyclopropyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-bromophenyl)sulfanylpropyl]-3-cyclopropyl-2-methylguanidine;hydroiodide (CID 111112035) is 1-[2-(4-bromophenyl)sulfanylpropyl]-3-cyclopropyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-bromophenyl)sulfanylpropyl]-3-cyclopropyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-bromophenyl)sulfanylpropyl]-3-cyclopropyl-2-methylguanidine;hydroiodide is C/N=C(\NCC(C)Sc1ccc(Br)cc1)NC1CC1.I.
What is the InChIKey of 1-[2-(4-bromophenyl)sulfanylpropyl]-3-cyclopropyl-2-methylguanidine;hydroiodide?
The InChIKey is JIEFMMAEZPUWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3S.HI/c1-10(19-13-7-3-11(15)4-8-13)9-17-14(16-2)18-12-5-6-12;/h3-4,7-8,10,12H,5-6,9H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(4-bromophenyl)sulfanylpropyl]-3-cyclopropyl-2-methylguanidine;hydroiodide?
1-[2-(4-bromophenyl)sulfanylpropyl]-3-cyclopropyl-2-methylguanidine;hydroiodide has a molecular weight of 470.22 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)sulfanylpropyl]-3-cyclopropyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111112035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).