N'-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]benzenecarboximidamide

C21H20N2OS — CID 90644571

IUPACN'-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]benzenecarboximidamide
SMILESCOc1ccc(/N=C(\N)c2ccccc2)cc1CSc1ccccc1
InChIInChI=1S/C21H20N2OS/c1-24-20-13-12-18(23-21(22)16-8-4-2-5-9-16)14-17(20)15-25-19-10-6-3-7-11-19/h2-14H,15H2,1H3,(H2,22,23)
InChIKeyJUHJTTYKTBJFHZ-UHFFFAOYSA-N
MW348.47 g/mol
LogP5.02
Rot. Bonds6

About N'-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]benzenecarboximidamide

N'-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]benzenecarboximidamide (PubChem CID 90644571) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is N'-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]benzenecarboximidamide
PubChem CID90644571
Molecular FormulaC21H20N2OS
Molecular Weight348.47 g/mol
Exact Mass348.13
IUPAC NameN'-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]benzenecarboximidamide
SMILESCOc1ccc(/N=C(\N)c2ccccc2)cc1CSc1ccccc1
InChIInChI=1S/C21H20N2OS/c1-24-20-13-12-18(23-21(22)16-8-4-2-5-9-16)14-17(20)15-25-19-10-6-3-7-11-19/h2-14H,15H2,1H3,(H2,22,23)
InChIKeyJUHJTTYKTBJFHZ-UHFFFAOYSA-N
XLogP5.02
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 55.02
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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Frequently Asked Questions

What is the IUPAC name of N'-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]benzenecarboximidamide?
The IUPAC name of N'-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]benzenecarboximidamide (CID 90644571) is N'-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]benzenecarboximidamide.
What is the SMILES notation for N'-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]benzenecarboximidamide?
The canonical SMILES for N'-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]benzenecarboximidamide is COc1ccc(/N=C(\N)c2ccccc2)cc1CSc1ccccc1.
What is the InChIKey of N'-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]benzenecarboximidamide?
The InChIKey is JUHJTTYKTBJFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2OS/c1-24-20-13-12-18(23-21(22)16-8-4-2-5-9-16)14-17(20)15-25-19-10-6-3-7-11-19/h2-14H,15H2,1H3,(H2,22,23).
What are the key properties of N'-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]benzenecarboximidamide?
N'-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]benzenecarboximidamide has a molecular weight of 348.47 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]benzenecarboximidamide is sourced from PubChem (CID 90644571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).