N'-[[4-(methanesulfonamido)phenyl]methyl]thiomorpholine-4-carboximidamide

C13H20N4O2S2 — CID 119118332

IUPACN'-[[4-(methanesulfonamido)phenyl]methyl]thiomorpholine-4-carboximidamide
SMILESCS(=O)(=O)Nc1ccc(C/N=C(\N)N2CCSCC2)cc1
InChIInChI=1S/C13H20N4O2S2/c1-21(18,19)16-12-4-2-11(3-5-12)10-15-13(14)17-6-8-20-9-7-17/h2-5,16H,6-10H2,1H3,(H2,14,15)
InChIKeyUHHOZOLHFLBUPW-UHFFFAOYSA-N
MW328.46 g/mol
LogP0.92
Rot. Bonds4

About N'-[[4-(methanesulfonamido)phenyl]methyl]thiomorpholine-4-carboximidamide

N'-[[4-(methanesulfonamido)phenyl]methyl]thiomorpholine-4-carboximidamide (PubChem CID 119118332) has the molecular formula C13H20N4O2S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is N'-[[4-(methanesulfonamido)phenyl]methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[[4-(methanesulfonamido)phenyl]methyl]thiomorpholine-4-carboximidamide
PubChem CID119118332
Molecular FormulaC13H20N4O2S2
Molecular Weight328.46 g/mol
Exact Mass328.10
IUPAC NameN'-[[4-(methanesulfonamido)phenyl]methyl]thiomorpholine-4-carboximidamide
SMILESCS(=O)(=O)Nc1ccc(C/N=C(\N)N2CCSCC2)cc1
InChIInChI=1S/C13H20N4O2S2/c1-21(18,19)16-12-4-2-11(3-5-12)10-15-13(14)17-6-8-20-9-7-17/h2-5,16H,6-10H2,1H3,(H2,14,15)
InChIKeyUHHOZOLHFLBUPW-UHFFFAOYSA-N
XLogP0.92
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 50.92
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'}

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Related Compounds

1-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111067285
N'-[(4-methylsulfanylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 119120285
N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111066755
N'-[[4-(diethylaminomethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 111036128
N-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111040394
N'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111038549
N'-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111047033
N'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111080490
N'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111817688
N'-[(4-hydroxy-3,5-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111067942
N'-[(6-chloro-3-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111041968
N'-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111095676

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(methanesulfonamido)phenyl]methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[[4-(methanesulfonamido)phenyl]methyl]thiomorpholine-4-carboximidamide (CID 119118332) is N'-[[4-(methanesulfonamido)phenyl]methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[[4-(methanesulfonamido)phenyl]methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[[4-(methanesulfonamido)phenyl]methyl]thiomorpholine-4-carboximidamide is CS(=O)(=O)Nc1ccc(C/N=C(\N)N2CCSCC2)cc1.
What is the InChIKey of N'-[[4-(methanesulfonamido)phenyl]methyl]thiomorpholine-4-carboximidamide?
The InChIKey is UHHOZOLHFLBUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S2/c1-21(18,19)16-12-4-2-11(3-5-12)10-15-13(14)17-6-8-20-9-7-17/h2-5,16H,6-10H2,1H3,(H2,14,15).
What are the key properties of N'-[[4-(methanesulfonamido)phenyl]methyl]thiomorpholine-4-carboximidamide?
N'-[[4-(methanesulfonamido)phenyl]methyl]thiomorpholine-4-carboximidamide has a molecular weight of 328.46 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(methanesulfonamido)phenyl]methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 119118332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).