N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

C14H22FIN4S — CID 111087424

IUPACN'-[[4-(dimethylamino)-3-fluorophenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCN(C)c1ccc(C/N=C(\N)N2CCSCC2)cc1F.I
InChIInChI=1S/C14H21FN4S.HI/c1-18(2)13-4-3-11(9-12(13)15)10-17-14(16)19-5-7-20-8-6-19;/h3-4,9H,5-8,10H2,1-2H3,(H2,16,17);1H
InChIKeyPIVMUCUBOYSMEQ-UHFFFAOYSA-N
MW424.33 g/mol
LogP2.37
Rot. Bonds3

About N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 111087424) has the molecular formula C14H22FIN4S and a molecular weight of 424.33 g/mol. Its IUPAC name is N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[4-(dimethylamino)-3-fluorophenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID111087424
Molecular FormulaC14H22FIN4S
Molecular Weight424.33 g/mol
Exact Mass424.06
IUPAC NameN'-[[4-(dimethylamino)-3-fluorophenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCN(C)c1ccc(C/N=C(\N)N2CCSCC2)cc1F.I
InChIInChI=1S/C14H21FN4S.HI/c1-18(2)13-4-3-11(9-12(13)15)10-17-14(16)19-5-7-20-8-6-19;/h3-4,9H,5-8,10H2,1-2H3,(H2,16,17);1H
InChIKeyPIVMUCUBOYSMEQ-UHFFFAOYSA-N
XLogP2.37
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 52.37
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110920412
N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-4-methylpiperidine-1-carboximidamide
CID 110920413
N'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111038549
N'-[(4-methylsulfanylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 119120285
N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111083185
tert-butyl 4-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide
CID 111088428
N'-[[4-(diethylaminomethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 111036128
N'-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111095676
N'-[(2,5-difluorophenyl)methyl]thiomorpholine-4-carboximidamide
CID 111801004
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'-[(4-hydroxy-3,5-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111067942

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 111087424) is N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is CN(C)c1ccc(C/N=C(\N)N2CCSCC2)cc1F.I.
What is the InChIKey of N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is PIVMUCUBOYSMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4S.HI/c1-18(2)13-4-3-11(9-12(13)15)10-17-14(16)19-5-7-20-8-6-19;/h3-4,9H,5-8,10H2,1-2H3,(H2,16,17);1H.
What are the key properties of N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 424.33 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111087424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).