4-[(4-chlorophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide

C15H15ClN2OS — CID 106791862

IUPAC4-[(4-chlorophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C15H15ClN2OS/c1-19-14-8-10(2-7-13(14)15(17)18)9-20-12-5-3-11(16)4-6-12/h2-8H,9H2,1H3,(H3,17,18)
InChIKeyUVAGHZOHIMCCGJ-UHFFFAOYSA-N
MW306.82 g/mol
LogP3.92
Rot. Bonds5

About 4-[(4-chlorophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide

4-[(4-chlorophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide (PubChem CID 106791862) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide
PubChem CID106791862
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC Name4-[(4-chlorophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C15H15ClN2OS/c1-19-14-8-10(2-7-13(14)15(17)18)9-20-12-5-3-11(16)4-6-12/h2-8H,9H2,1H3,(H3,17,18)
InChIKeyUVAGHZOHIMCCGJ-UHFFFAOYSA-N
XLogP3.92
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 53.92
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide?
The IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide (CID 106791862) is 4-[(4-chlorophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide?
The canonical SMILES for 4-[(4-chlorophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(CSc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 4-[(4-chlorophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide?
The InChIKey is UVAGHZOHIMCCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c1-19-14-8-10(2-7-13(14)15(17)18)9-20-12-5-3-11(16)4-6-12/h2-8H,9H2,1H3,(H3,17,18).
What are the key properties of 4-[(4-chlorophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide?
4-[(4-chlorophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide has a molecular weight of 306.82 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 106791862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).