N'-[4-(2-bromophenyl)sulfanylbutyl]thiomorpholine-4-carboximidamide;hydroiodide

C15H23BrIN3S2 — CID 111808753

IUPACN'-[4-(2-bromophenyl)sulfanylbutyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCCCSc1ccccc1Br)N1CCSCC1
InChIInChI=1S/C15H22BrN3S2.HI/c16-13-5-1-2-6-14(13)21-10-4-3-7-18-15(17)19-8-11-20-12-9-19;/h1-2,5-6H,3-4,7-12H2,(H2,17,18);1H
InChIKeyGILDPSSPCISGNT-UHFFFAOYSA-N
MW516.31 g/mol
LogP4.30
Rot. Bonds6

About N'-[4-(2-bromophenyl)sulfanylbutyl]thiomorpholine-4-carboximidamide;hydroiodide

N'-[4-(2-bromophenyl)sulfanylbutyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 111808753) has the molecular formula C15H23BrIN3S2 and a molecular weight of 516.31 g/mol. Its IUPAC name is N'-[4-(2-bromophenyl)sulfanylbutyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[4-(2-bromophenyl)sulfanylbutyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID111808753
Molecular FormulaC15H23BrIN3S2
Molecular Weight516.31 g/mol
Exact Mass514.96
IUPAC NameN'-[4-(2-bromophenyl)sulfanylbutyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCCCSc1ccccc1Br)N1CCSCC1
InChIInChI=1S/C15H22BrN3S2.HI/c16-13-5-1-2-6-14(13)21-10-4-3-7-18-15(17)19-8-11-20-12-9-19;/h1-2,5-6H,3-4,7-12H2,(H2,17,18);1H
InChIKeyGILDPSSPCISGNT-UHFFFAOYSA-N
XLogP4.30
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.31
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N'-[6-[[amino(thiomorpholin-4-yl)methylidene]amino]hexyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 110062202
N'-(2-methoxy-2-phenylethyl)thiomorpholine-4-carboximidamide
CID 111043624
N'-(3-indol-1-ylpropyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 111030169
N'-(3-phenylsulfanylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111027125
N'-(2-phenoxyethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 111028465
N'-[[1-(2-bromophenyl)cyclopropyl]methyl]thiomorpholine-4-carboximidamide
CID 111818716
N'-[3-(N-ethylanilino)propyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111035180
N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111803023
N'-(2-sulfamoylethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 111046624
N'-(5-methoxypentyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 111087619
N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]thiomorpholine-4-carboximidamide
CID 111810992
N'-(5-piperidin-1-ylpentyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 111809661

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2-bromophenyl)sulfanylbutyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[4-(2-bromophenyl)sulfanylbutyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 111808753) is N'-[4-(2-bromophenyl)sulfanylbutyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[4-(2-bromophenyl)sulfanylbutyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[4-(2-bromophenyl)sulfanylbutyl]thiomorpholine-4-carboximidamide;hydroiodide is I.N/C(=N\CCCCSc1ccccc1Br)N1CCSCC1.
What is the InChIKey of N'-[4-(2-bromophenyl)sulfanylbutyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is GILDPSSPCISGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3S2.HI/c16-13-5-1-2-6-14(13)21-10-4-3-7-18-15(17)19-8-11-20-12-9-19;/h1-2,5-6H,3-4,7-12H2,(H2,17,18);1H.
What are the key properties of N'-[4-(2-bromophenyl)sulfanylbutyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[4-(2-bromophenyl)sulfanylbutyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 516.31 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2-bromophenyl)sulfanylbutyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111808753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).