N'-[(2,4-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide

C14H21N3S — CID 111051638

IUPACN'-[(2,4-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide
SMILESCc1ccc(C/N=C(\N)N2CCSCC2)c(C)c1
InChIInChI=1S/C14H21N3S/c1-11-3-4-13(12(2)9-11)10-16-14(15)17-5-7-18-8-6-17/h3-4,9H,5-8,10H2,1-2H3,(H2,15,16)
InChIKeyKFXLMEWTENQXLC-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.17
Rot. Bonds2

About N'-[(2,4-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide

N'-[(2,4-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide (PubChem CID 111051638) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is N'-[(2,4-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[(2,4-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide
PubChem CID111051638
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC NameN'-[(2,4-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide
SMILESCc1ccc(C/N=C(\N)N2CCSCC2)c(C)c1
InChIInChI=1S/C14H21N3S/c1-11-3-4-13(12(2)9-11)10-16-14(15)17-5-7-18-8-6-17/h3-4,9H,5-8,10H2,1-2H3,(H2,15,16)
InChIKeyKFXLMEWTENQXLC-UHFFFAOYSA-N
XLogP2.17
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.17
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'-[(2-methyl-4-sulfamoylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 120581686
N'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111817688
N'-[(2,4-dimethylphenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111051628
N'-[(4-hydroxy-3,5-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111067942
N'-[2-(2,4,6-trimethylphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111060663
N'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111038549
N'-[(4-chloro-2-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111806792
N'-[(2,5-difluorophenyl)methyl]thiomorpholine-4-carboximidamide
CID 111801004
N'-[2-(4-methylphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111814110
N'-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]thiomorpholine-4-carboximidamide
CID 119119846
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111098959
N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111813933

Frequently Asked Questions

What is the IUPAC name of N'-[(2,4-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[(2,4-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide (CID 111051638) is N'-[(2,4-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[(2,4-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[(2,4-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide is Cc1ccc(C/N=C(\N)N2CCSCC2)c(C)c1.
What is the InChIKey of N'-[(2,4-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide?
The InChIKey is KFXLMEWTENQXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-11-3-4-13(12(2)9-11)10-16-14(15)17-5-7-18-8-6-17/h3-4,9H,5-8,10H2,1-2H3,(H2,15,16).
What are the key properties of N'-[(2,4-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide?
N'-[(2,4-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide has a molecular weight of 263.41 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2,4-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111051638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).