N'-[(4-methylsulfanylphenyl)methyl]thiomorpholine-4-carboximidamide

C13H19N3S2 — CID 119120285

IUPACN'-[(4-methylsulfanylphenyl)methyl]thiomorpholine-4-carboximidamide
SMILESCSc1ccc(C/N=C(\N)N2CCSCC2)cc1
InChIInChI=1S/C13H19N3S2/c1-17-12-4-2-11(3-5-12)10-15-13(14)16-6-8-18-9-7-16/h2-5H,6-10H2,1H3,(H2,14,15)
InChIKeyZZMKZJPKINHPMQ-UHFFFAOYSA-N
MW281.45 g/mol
LogP2.27
Rot. Bonds3

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

N'-[(4-methylsulfanylphenyl)methyl]thiomorpholine-4-carboximidamide (PubChem CID 119120285) has the molecular formula C13H19N3S2 and a molecular weight of 281.45 g/mol. Its IUPAC name is N'-[(4-methylsulfanylphenyl)methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[(4-methylsulfanylphenyl)methyl]thiomorpholine-4-carboximidamide
PubChem CID119120285
Molecular FormulaC13H19N3S2
Molecular Weight281.45 g/mol
Exact Mass281.10
IUPAC NameN'-[(4-methylsulfanylphenyl)methyl]thiomorpholine-4-carboximidamide
SMILESCSc1ccc(C/N=C(\N)N2CCSCC2)cc1
InChIInChI=1S/C13H19N3S2/c1-17-12-4-2-11(3-5-12)10-15-13(14)16-6-8-18-9-7-16/h2-5H,6-10H2,1H3,(H2,14,15)
InChIKeyZZMKZJPKINHPMQ-UHFFFAOYSA-N
XLogP2.27
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 52.27
H-Bond Donors ≤ 51
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-(diethylaminomethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 111036128
N'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111038549
N'-[[4-(methanesulfonamido)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 119118332
N'-[(4-morpholin-4-ylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111063137
N'-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111047033
N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111087424
N'-[(4-hydroxy-3,5-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111067942
N'-[(6-chloro-3-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111041968
1-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111067285
N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111066755
N'-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111095676
N'-[(3-ethoxy-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111809132

Frequently Asked Questions

What is the IUPAC name of N'-[(4-methylsulfanylphenyl)methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[(4-methylsulfanylphenyl)methyl]thiomorpholine-4-carboximidamide (CID 119120285) is N'-[(4-methylsulfanylphenyl)methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[(4-methylsulfanylphenyl)methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[(4-methylsulfanylphenyl)methyl]thiomorpholine-4-carboximidamide is CSc1ccc(C/N=C(\N)N2CCSCC2)cc1.
What is the InChIKey of N'-[(4-methylsulfanylphenyl)methyl]thiomorpholine-4-carboximidamide?
The InChIKey is ZZMKZJPKINHPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S2/c1-17-12-4-2-11(3-5-12)10-15-13(14)16-6-8-18-9-7-16/h2-5H,6-10H2,1H3,(H2,14,15).
What are the key properties of N'-[(4-methylsulfanylphenyl)methyl]thiomorpholine-4-carboximidamide?
N'-[(4-methylsulfanylphenyl)methyl]thiomorpholine-4-carboximidamide has a molecular weight of 281.45 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-methylsulfanylphenyl)methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 119120285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).