N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

C16H21IN4OS — CID 111813933

IUPACN'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCc1ccc(-c2nc(C/N=C(\N)N3CCSCC3)co2)cc1.I
InChIInChI=1S/C16H20N4OS.HI/c1-12-2-4-13(5-3-12)15-19-14(11-21-15)10-18-16(17)20-6-8-22-9-7-20;/h2-5,11H,6-10H2,1H3,(H2,17,18);1H
InChIKeyVRYVUPWJRWNXKF-UHFFFAOYSA-N
MW444.34 g/mol
LogP3.13
Rot. Bonds3

About N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 111813933) has the molecular formula C16H21IN4OS and a molecular weight of 444.34 g/mol. Its IUPAC name is N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID111813933
Molecular FormulaC16H21IN4OS
Molecular Weight444.34 g/mol
Exact Mass444.05
IUPAC NameN'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCc1ccc(-c2nc(C/N=C(\N)N3CCSCC3)co2)cc1.I
InChIInChI=1S/C16H20N4OS.HI/c1-12-2-4-13(5-3-12)15-19-14(11-21-15)10-18-16(17)20-6-8-22-9-7-20;/h2-5,11H,6-10H2,1H3,(H2,17,18);1H
InChIKeyVRYVUPWJRWNXKF-UHFFFAOYSA-N
XLogP3.13
TPSA67.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 53.13
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide
CID 111809380
N'-[(6-methyl-2-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111062706
1-(4-methylphenyl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111813929
N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111809397
4-(4-chlorophenyl)-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111809309
N'-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]thiomorpholine-4-carboximidamide
CID 119119846
N'-[(2,4-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111051638
2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1-phenylguanidine
CID 111498146
N'-[2-(4-methylphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111814110
N'-[(2-methyl-1,3-thiazol-5-yl)methyl]thiomorpholine-4-carboximidamide
CID 111078321
1-(1-methoxypropan-2-yl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111813905
2-methyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 120661143

Frequently Asked Questions

What is the IUPAC name of N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 111813933) is N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is Cc1ccc(-c2nc(C/N=C(\N)N3CCSCC3)co2)cc1.I.
What is the InChIKey of N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is VRYVUPWJRWNXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS.HI/c1-12-2-4-13(5-3-12)15-19-14(11-21-15)10-18-16(17)20-6-8-22-9-7-20;/h2-5,11H,6-10H2,1H3,(H2,17,18);1H.
What are the key properties of N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 444.34 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111813933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).