N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide

C14H20BrN3O2S — CID 111098959

IUPACN'-[(2-bromo-4,5-dimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide
SMILESCOc1cc(Br)c(C/N=C(\N)N2CCSCC2)cc1OC
InChIInChI=1S/C14H20BrN3O2S/c1-19-12-7-10(11(15)8-13(12)20-2)9-17-14(16)18-3-5-21-6-4-18/h7-8H,3-6,9H2,1-2H3,(H2,16,17)
InChIKeyKFCCNZVFINPXJQ-UHFFFAOYSA-N
MW374.30 g/mol
LogP2.33
Rot. Bonds4

About N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide

N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide (PubChem CID 111098959) has the molecular formula C14H20BrN3O2S and a molecular weight of 374.30 g/mol. Its IUPAC name is N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[(2-bromo-4,5-dimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide
PubChem CID111098959
Molecular FormulaC14H20BrN3O2S
Molecular Weight374.30 g/mol
Exact Mass373.05
IUPAC NameN'-[(2-bromo-4,5-dimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide
SMILESCOc1cc(Br)c(C/N=C(\N)N2CCSCC2)cc1OC
InChIInChI=1S/C14H20BrN3O2S/c1-19-12-7-10(11(15)8-13(12)20-2)9-17-14(16)18-3-5-21-6-4-18/h7-8H,3-6,9H2,1-2H3,(H2,16,17)
InChIKeyKFCCNZVFINPXJQ-UHFFFAOYSA-N
XLogP2.33
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromo-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111095676
N'-[(4-chloro-2-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111806792
N'-[(3-ethoxy-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111809132
N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111048215
N'-[2-(2,5-dimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111044480
N'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111817688
N'-[2-(2,4,6-trimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111806545
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1,1,3,3-tetramethylguanidine
CID 75467083
N'-[(2-methyl-4-sulfamoylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 120581686
N'-[(4-hydroxy-3,5-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111067942
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine
CID 111098917
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111098935

Frequently Asked Questions

What is the IUPAC name of N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide (CID 111098959) is N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide is COc1cc(Br)c(C/N=C(\N)N2CCSCC2)cc1OC.
What is the InChIKey of N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide?
The InChIKey is KFCCNZVFINPXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2S/c1-19-12-7-10(11(15)8-13(12)20-2)9-17-14(16)18-3-5-21-6-4-18/h7-8H,3-6,9H2,1-2H3,(H2,16,17).
What are the key properties of N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide?
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide has a molecular weight of 374.30 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111098959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).