N'-[(4-hydroxy-3,5-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide

C14H21N3OS — CID 111067942

IUPACN'-[(4-hydroxy-3,5-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide
SMILESCc1cc(C/N=C(\N)N2CCSCC2)cc(C)c1O
InChIInChI=1S/C14H21N3OS/c1-10-7-12(8-11(2)13(10)18)9-16-14(15)17-3-5-19-6-4-17/h7-8,18H,3-6,9H2,1-2H3,(H2,15,16)
InChIKeyMWGPGIXBVDIFAW-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.87
Rot. Bonds2

About N'-[(4-hydroxy-3,5-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide

N'-[(4-hydroxy-3,5-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide (PubChem CID 111067942) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is N'-[(4-hydroxy-3,5-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[(4-hydroxy-3,5-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide
PubChem CID111067942
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC NameN'-[(4-hydroxy-3,5-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide
SMILESCc1cc(C/N=C(\N)N2CCSCC2)cc(C)c1O
InChIInChI=1S/C14H21N3OS/c1-10-7-12(8-11(2)13(10)18)9-16-14(15)17-3-5-19-6-4-17/h7-8,18H,3-6,9H2,1-2H3,(H2,15,16)
InChIKeyMWGPGIXBVDIFAW-UHFFFAOYSA-N
XLogP1.87
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.87
H-Bond Donors ≤ 52
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'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111038549
N'-[(2,4-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111051638
N'-[(4-methylsulfanylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 119120285
N'-[[4-(diethylaminomethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 111036128
N'-[(2-methyl-1,3-thiazol-5-yl)methyl]thiomorpholine-4-carboximidamide
CID 111078321
N'-[2-(2,4,6-trimethylphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111060663
N'-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111095676
N'-[(2-methyl-4-sulfamoylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 120581686
N'-[(3-ethoxy-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111809132
N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111087424
N'-[[4-(methanesulfonamido)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 119118332
N'-[2-(4-methylphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111814110

Frequently Asked Questions

What is the IUPAC name of N'-[(4-hydroxy-3,5-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[(4-hydroxy-3,5-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide (CID 111067942) is N'-[(4-hydroxy-3,5-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[(4-hydroxy-3,5-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[(4-hydroxy-3,5-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide is Cc1cc(C/N=C(\N)N2CCSCC2)cc(C)c1O.
What is the InChIKey of N'-[(4-hydroxy-3,5-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide?
The InChIKey is MWGPGIXBVDIFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-10-7-12(8-11(2)13(10)18)9-16-14(15)17-3-5-19-6-4-17/h7-8,18H,3-6,9H2,1-2H3,(H2,15,16).
What are the key properties of N'-[(4-hydroxy-3,5-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide?
N'-[(4-hydroxy-3,5-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide has a molecular weight of 279.41 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-hydroxy-3,5-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111067942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).