3-chloro-N'-hydroxy-4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide

C16H17ClN2OS — CID 102668485

IUPAC3-chloro-N'-hydroxy-4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
SMILESCc1cccc(CSCc2ccc(/C(N)=N/O)cc2Cl)c1
InChIInChI=1S/C16H17ClN2OS/c1-11-3-2-4-12(7-11)9-21-10-14-6-5-13(8-15(14)17)16(18)19-20/h2-8,20H,9-10H2,1H3,(H2,18,19)
InChIKeyCSXDJRSLRHUASP-UHFFFAOYSA-N
MW320.85 g/mol
LogP4.18
Rot. Bonds5

About 3-chloro-N'-hydroxy-4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide

3-chloro-N'-hydroxy-4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide (PubChem CID 102668485) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
PubChem CID102668485
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name3-chloro-N'-hydroxy-4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
SMILESCc1cccc(CSCc2ccc(/C(N)=N/O)cc2Cl)c1
InChIInChI=1S/C16H17ClN2OS/c1-11-3-2-4-12(7-11)9-21-10-14-6-5-13(8-15(14)17)16(18)19-20/h2-8,20H,9-10H2,1H3,(H2,18,19)
InChIKeyCSXDJRSLRHUASP-UHFFFAOYSA-N
XLogP4.18
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.18
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N'-hydroxy-4-(3-methylphenyl)sulfanylbenzenecarboximidamide
CID 76984290
N'-hydroxy-6-[(3-methylphenyl)methylsulfanyl]pyridine-3-carboximidamide
CID 76948880
N'-hydroxy-3-methylbenzenecarboximidamide
CID 162202893
3-chloro-4-[(2-chloro-5-methylphenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667635
3-chloro-4-[(dimethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666795
N'-hydroxy-3-(2-methylpropylsulfanylmethyl)benzenecarboximidamide
CID 43125833
4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
CID 62770754
4-chloro-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide
CID 76984999
3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-N'-hydroxybenzenecarboximidamide
CID 102668481
4-(ethylsulfanylmethyl)-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114484067
3-chloro-4-(N,3-dimethylanilino)-N'-hydroxybenzenecarboximidamide
CID 76984280
2-chloro-3-[(3-methylphenyl)methylsulfanylmethyl]pyridine
CID 62770937

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide (CID 102668485) is 3-chloro-N'-hydroxy-4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide is Cc1cccc(CSCc2ccc(/C(N)=N/O)cc2Cl)c1.
What is the InChIKey of 3-chloro-N'-hydroxy-4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide?
The InChIKey is CSXDJRSLRHUASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-11-3-2-4-12(7-11)9-21-10-14-6-5-13(8-15(14)17)16(18)19-20/h2-8,20H,9-10H2,1H3,(H2,18,19).
What are the key properties of 3-chloro-N'-hydroxy-4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide?
3-chloro-N'-hydroxy-4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide has a molecular weight of 320.85 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-hydroxy-4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide is sourced from PubChem (CID 102668485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).