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

C15H23BrIN3S — CID 111070123

IUPACN'-[2-(4-bromophenyl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCC(C)(C/N=C(\N)N1CCSCC1)c1ccc(Br)cc1.I
InChIInChI=1S/C15H22BrN3S.HI/c1-15(2,12-3-5-13(16)6-4-12)11-18-14(17)19-7-9-20-10-8-19;/h3-6H,7-11H2,1-2H3,(H2,17,18);1H
InChIKeyDVCKHHUCFBFZPG-UHFFFAOYSA-N
MW484.25 g/mol
LogP3.71
Rot. Bonds3

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

N'-[2-(4-bromophenyl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 111070123) has the molecular formula C15H23BrIN3S and a molecular weight of 484.25 g/mol. Its IUPAC name is N'-[2-(4-bromophenyl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(4-bromophenyl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID111070123
Molecular FormulaC15H23BrIN3S
Molecular Weight484.25 g/mol
Exact Mass482.98
IUPAC NameN'-[2-(4-bromophenyl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCC(C)(C/N=C(\N)N1CCSCC1)c1ccc(Br)cc1.I
InChIInChI=1S/C15H22BrN3S.HI/c1-15(2,12-3-5-13(16)6-4-12)11-18-14(17)19-7-9-20-10-8-19;/h3-6H,7-11H2,1-2H3,(H2,17,18);1H
InChIKeyDVCKHHUCFBFZPG-UHFFFAOYSA-N
XLogP3.71
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.25
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-bromophenyl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(4-bromophenyl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 111070123) is N'-[2-(4-bromophenyl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(4-bromophenyl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(4-bromophenyl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide is CC(C)(C/N=C(\N)N1CCSCC1)c1ccc(Br)cc1.I.
What is the InChIKey of N'-[2-(4-bromophenyl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is DVCKHHUCFBFZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3S.HI/c1-15(2,12-3-5-13(16)6-4-12)11-18-14(17)19-7-9-20-10-8-19;/h3-6H,7-11H2,1-2H3,(H2,17,18);1H.
What are the key properties of N'-[2-(4-bromophenyl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[2-(4-bromophenyl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 484.25 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-bromophenyl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111070123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).