N'-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide

C13H18BrN3OS — CID 111095676

IUPACN'-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
SMILESCOc1ccc(C/N=C(\N)N2CCSCC2)cc1Br
InChIInChI=1S/C13H18BrN3OS/c1-18-12-3-2-10(8-11(12)14)9-16-13(15)17-4-6-19-7-5-17/h2-3,8H,4-7,9H2,1H3,(H2,15,16)
InChIKeyIAMGEBTVMZARDJ-UHFFFAOYSA-N
MW344.28 g/mol
LogP2.32
Rot. Bonds3

About N'-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide

N'-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide (PubChem CID 111095676) has the molecular formula C13H18BrN3OS and a molecular weight of 344.28 g/mol. Its IUPAC name is N'-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
PubChem CID111095676
Molecular FormulaC13H18BrN3OS
Molecular Weight344.28 g/mol
Exact Mass343.04
IUPAC NameN'-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
SMILESCOc1ccc(C/N=C(\N)N2CCSCC2)cc1Br
InChIInChI=1S/C13H18BrN3OS/c1-18-12-3-2-10(8-11(12)14)9-16-13(15)17-4-6-19-7-5-17/h2-3,8H,4-7,9H2,1H3,(H2,15,16)
InChIKeyIAMGEBTVMZARDJ-UHFFFAOYSA-N
XLogP2.32
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(3-ethoxy-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111809132
N'-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110927914
N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111048215
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111098959
N'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111038549
4-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine
CID 6456105
N'-[(4-chloro-2-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111806792
N'-[(4-methylsulfanylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 119120285
N'-[2-(2,5-dimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111044480
N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111087424
N'-[(4-hydroxy-3,5-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111067942
N'-[[4-(diethylaminomethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 111036128

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide (CID 111095676) is N'-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide is COc1ccc(C/N=C(\N)N2CCSCC2)cc1Br.
What is the InChIKey of N'-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide?
The InChIKey is IAMGEBTVMZARDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3OS/c1-18-12-3-2-10(8-11(12)14)9-16-13(15)17-4-6-19-7-5-17/h2-3,8H,4-7,9H2,1H3,(H2,15,16).
What are the key properties of N'-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide?
N'-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide has a molecular weight of 344.28 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111095676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).