N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]benzenecarboximidamide

C20H24N2OS — CID 86302643

IUPACN'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]benzenecarboximidamide
SMILESCOc1ccc(/N=C(\N)c2ccccc2)cc1CSC1CCCC1
InChIInChI=1S/C20H24N2OS/c1-23-19-12-11-17(22-20(21)15-7-3-2-4-8-15)13-16(19)14-24-18-9-5-6-10-18/h2-4,7-8,11-13,18H,5-6,9-10,14H2,1H3,(H2,21,22)
InChIKeyLLZBQBVJQFUAEA-UHFFFAOYSA-N
MW340.49 g/mol
LogP4.91
Rot. Bonds6

About N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]benzenecarboximidamide

N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]benzenecarboximidamide (PubChem CID 86302643) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]benzenecarboximidamide
PubChem CID86302643
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC NameN'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]benzenecarboximidamide
SMILESCOc1ccc(/N=C(\N)c2ccccc2)cc1CSC1CCCC1
InChIInChI=1S/C20H24N2OS/c1-23-19-12-11-17(22-20(21)15-7-3-2-4-8-15)13-16(19)14-24-18-9-5-6-10-18/h2-4,7-8,11-13,18H,5-6,9-10,14H2,1H3,(H2,21,22)
InChIKeyLLZBQBVJQFUAEA-UHFFFAOYSA-N
XLogP4.91
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.91
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'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]benzenecarboximidamide?
The IUPAC name of N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]benzenecarboximidamide (CID 86302643) is N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]benzenecarboximidamide.
What is the SMILES notation for N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]benzenecarboximidamide?
The canonical SMILES for N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]benzenecarboximidamide is COc1ccc(/N=C(\N)c2ccccc2)cc1CSC1CCCC1.
What is the InChIKey of N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]benzenecarboximidamide?
The InChIKey is LLZBQBVJQFUAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-23-19-12-11-17(22-20(21)15-7-3-2-4-8-15)13-16(19)14-24-18-9-5-6-10-18/h2-4,7-8,11-13,18H,5-6,9-10,14H2,1H3,(H2,21,22).
What are the key properties of N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]benzenecarboximidamide?
N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]benzenecarboximidamide has a molecular weight of 340.49 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(cyclopentylsulfanylmethyl)-4-methoxyphenyl]benzenecarboximidamide is sourced from PubChem (CID 86302643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).