N'-[(2-methyl-4-sulfamoylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide

C13H21IN4O2S2 — CID 120581686

IUPACN'-[(2-methyl-4-sulfamoylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCc1cc(S(N)(=O)=O)ccc1C/N=C(\N)N1CCSCC1.I
InChIInChI=1S/C13H20N4O2S2.HI/c1-10-8-12(21(15,18)19)3-2-11(10)9-16-13(14)17-4-6-20-7-5-17;/h2-3,8H,4-7,9H2,1H3,(H2,14,16)(H2,15,18,19);1H
InChIKeyHIJVRAHXOJLOPD-UHFFFAOYSA-N
MW456.38 g/mol
LogP1.12
Rot. Bonds3

About N'-[(2-methyl-4-sulfamoylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide

N'-[(2-methyl-4-sulfamoylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 120581686) has the molecular formula C13H21IN4O2S2 and a molecular weight of 456.38 g/mol. Its IUPAC name is N'-[(2-methyl-4-sulfamoylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(2-methyl-4-sulfamoylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID120581686
Molecular FormulaC13H21IN4O2S2
Molecular Weight456.38 g/mol
Exact Mass456.02
IUPAC NameN'-[(2-methyl-4-sulfamoylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCc1cc(S(N)(=O)=O)ccc1C/N=C(\N)N1CCSCC1.I
InChIInChI=1S/C13H20N4O2S2.HI/c1-10-8-12(21(15,18)19)3-2-11(10)9-16-13(14)17-4-6-20-7-5-17;/h2-3,8H,4-7,9H2,1H3,(H2,14,16)(H2,15,18,19);1H
InChIKeyHIJVRAHXOJLOPD-UHFFFAOYSA-N
XLogP1.12
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 51.12
H-Bond Donors ≤ 52
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'-[(2,4-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111051638
N'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111817688
1,1,3,3-tetramethyl-2-[(2-methyl-4-sulfamoylphenyl)methyl]guanidine
CID 122082186
N'-[(4-hydroxy-3,5-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111067942
N'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111038549
N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]thiomorpholine-4-carboximidamide
CID 111047572
N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111066755
N'-[(4-chloro-2-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111806792
N'-[(2,5-difluorophenyl)methyl]thiomorpholine-4-carboximidamide
CID 111801004
N'-[[4-(methanesulfonamido)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 119118332
N'-[2-(4-bromophenyl)sulfonylethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111807903
N'-[(6-methyl-2-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111062706

Frequently Asked Questions

What is the IUPAC name of N'-[(2-methyl-4-sulfamoylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[(2-methyl-4-sulfamoylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 120581686) is N'-[(2-methyl-4-sulfamoylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(2-methyl-4-sulfamoylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(2-methyl-4-sulfamoylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide is Cc1cc(S(N)(=O)=O)ccc1C/N=C(\N)N1CCSCC1.I.
What is the InChIKey of N'-[(2-methyl-4-sulfamoylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is HIJVRAHXOJLOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S2.HI/c1-10-8-12(21(15,18)19)3-2-11(10)9-16-13(14)17-4-6-20-7-5-17;/h2-3,8H,4-7,9H2,1H3,(H2,14,16)(H2,15,18,19);1H.
What are the key properties of N'-[(2-methyl-4-sulfamoylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[(2-methyl-4-sulfamoylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 456.38 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-methyl-4-sulfamoylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 120581686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).