N'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide

C13H18FN3S — CID 111038549

IUPACN'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide
SMILESCc1cc(C/N=C(\N)N2CCSCC2)ccc1F
InChIInChI=1S/C13H18FN3S/c1-10-8-11(2-3-12(10)14)9-16-13(15)17-4-6-18-7-5-17/h2-3,8H,4-7,9H2,1H3,(H2,15,16)
InChIKeyAIZUBIYFKPULCG-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.00
Rot. Bonds2

About N'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide

N'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide (PubChem CID 111038549) has the molecular formula C13H18FN3S and a molecular weight of 267.37 g/mol. Its IUPAC name is N'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide
PubChem CID111038549
Molecular FormulaC13H18FN3S
Molecular Weight267.37 g/mol
Exact Mass267.12
IUPAC NameN'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide
SMILESCc1cc(C/N=C(\N)N2CCSCC2)ccc1F
InChIInChI=1S/C13H18FN3S/c1-10-8-11(2-3-12(10)14)9-16-13(15)17-4-6-18-7-5-17/h2-3,8H,4-7,9H2,1H3,(H2,15,16)
InChIKeyAIZUBIYFKPULCG-UHFFFAOYSA-N
XLogP2.00
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.00
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'}

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Related Compounds

N'-[(4-hydroxy-3,5-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111067942
N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111087424
N'-[(2,5-difluorophenyl)methyl]thiomorpholine-4-carboximidamide
CID 111801004
N'-[(4-methylsulfanylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 119120285
tert-butyl 4-[N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111038542
N'-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111095676
N'-[(2,4-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111051638
N'-[(3-ethoxy-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111809132
N'-[[4-(diethylaminomethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 111036128
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'-[(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboximidamide
CID 111045730

Frequently Asked Questions

What is the IUPAC name of N'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide (CID 111038549) is N'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide is Cc1cc(C/N=C(\N)N2CCSCC2)ccc1F.
What is the InChIKey of N'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide?
The InChIKey is AIZUBIYFKPULCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3S/c1-10-8-11(2-3-12(10)14)9-16-13(15)17-4-6-18-7-5-17/h2-3,8H,4-7,9H2,1H3,(H2,15,16).
What are the key properties of N'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide?
N'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide has a molecular weight of 267.37 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111038549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).