4-chloro-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide

C15H15ClN2OS — CID 76984999

IUPAC4-chloro-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide
SMILESCc1cccc(CSc2cc(Cl)ccc2C(N)=NO)c1
InChIInChI=1S/C15H15ClN2OS/c1-10-3-2-4-11(7-10)9-20-14-8-12(16)5-6-13(14)15(17)18-19/h2-8,19H,9H2,1H3,(H2,17,18)
InChIKeyMRPWQYMLBFJFKS-UHFFFAOYSA-N
MW306.82 g/mol
LogP4.04
Rot. Bonds4

About 4-chloro-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide

4-chloro-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide (PubChem CID 76984999) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is 4-chloro-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide
PubChem CID76984999
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC Name4-chloro-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide
SMILESCc1cccc(CSc2cc(Cl)ccc2C(N)=NO)c1
InChIInChI=1S/C15H15ClN2OS/c1-10-3-2-4-11(7-10)9-20-14-8-12(16)5-6-13(14)15(17)18-19/h2-8,19H,9H2,1H3,(H2,17,18)
InChIKeyMRPWQYMLBFJFKS-UHFFFAOYSA-N
XLogP4.04
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 54.04
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

4-bromo-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide
CID 114905110
2-[4-chloro-2-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine
CID 114866343
2-[(3-chlorophenyl)methyl-methylamino]-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76939000
1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene
CID 4176752
4-chloro-N'-hydroxy-2-(3-methylphenoxy)benzenecarboximidamide
CID 76984915
2-[(3-chlorophenyl)methyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929799
N'-hydroxy-6-[(3-methylphenyl)methylsulfanyl]pyridine-3-carboximidamide
CID 76948880
3-chloro-N'-hydroxy-4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
CID 102668485
5-chloro-2-[(2-chlorophenyl)methylsulfanyl]-N'-hydroxybenzenecarboximidamide
CID 103288502
4-chloro-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline
CID 114089214
2-chloro-N'-hydroxy-4-(3-methylphenyl)sulfanylbenzenecarboximidamide
CID 55152258
3-[(2,5-difluorophenyl)sulfanylmethyl]-N'-hydroxybenzenecarboximidamide
CID 43519045

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide?
The IUPAC name of 4-chloro-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide (CID 76984999) is 4-chloro-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide.
What is the SMILES notation for 4-chloro-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide?
The canonical SMILES for 4-chloro-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide is Cc1cccc(CSc2cc(Cl)ccc2C(N)=NO)c1.
What is the InChIKey of 4-chloro-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide?
The InChIKey is MRPWQYMLBFJFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c1-10-3-2-4-11(7-10)9-20-14-8-12(16)5-6-13(14)15(17)18-19/h2-8,19H,9H2,1H3,(H2,17,18).
What are the key properties of 4-chloro-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide?
4-chloro-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide has a molecular weight of 306.82 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide is sourced from PubChem (CID 76984999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).