N'-[2-cyclopropyl-4-(2-fluorophenyl)sulfanyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

C20H23FN2S — CID 162391804

IUPACN'-[2-cyclopropyl-4-(2-fluorophenyl)sulfanyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Sc2ccccc2F)cc1C1CC1
InChIInChI=1S/C20H23FN2S/c1-4-23(3)13-22-18-11-14(2)20(12-16(18)15-9-10-15)24-19-8-6-5-7-17(19)21/h5-8,11-13,15H,4,9-10H2,1-3H3/b22-13+
InChIKeyDATOEWVKCYFFMX-LPYMAVHISA-N
MW342.48 g/mol
LogP5.77
Rot. Bonds6

About N'-[2-cyclopropyl-4-(2-fluorophenyl)sulfanyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[2-cyclopropyl-4-(2-fluorophenyl)sulfanyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 162391804) has the molecular formula C20H23FN2S and a molecular weight of 342.48 g/mol. Its IUPAC name is N'-[2-cyclopropyl-4-(2-fluorophenyl)sulfanyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2-cyclopropyl-4-(2-fluorophenyl)sulfanyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID162391804
Molecular FormulaC20H23FN2S
Molecular Weight342.48 g/mol
Exact Mass342.16
IUPAC NameN'-[2-cyclopropyl-4-(2-fluorophenyl)sulfanyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Sc2ccccc2F)cc1C1CC1
InChIInChI=1S/C20H23FN2S/c1-4-23(3)13-22-18-11-14(2)20(12-16(18)15-9-10-15)24-19-8-6-5-7-17(19)21/h5-8,11-13,15H,4,9-10H2,1-3H3/b22-13+
InChIKeyDATOEWVKCYFFMX-LPYMAVHISA-N
XLogP5.77
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'-[2-cyclopropyl-4-(2-fluorophenyl)sulfanyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2-cyclopropyl-4-(2-fluorophenyl)sulfanyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 162391804) is N'-[2-cyclopropyl-4-(2-fluorophenyl)sulfanyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2-cyclopropyl-4-(2-fluorophenyl)sulfanyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2-cyclopropyl-4-(2-fluorophenyl)sulfanyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Sc2ccccc2F)cc1C1CC1.
What is the InChIKey of N'-[2-cyclopropyl-4-(2-fluorophenyl)sulfanyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is DATOEWVKCYFFMX-LPYMAVHISA-N. The full InChI is InChI=1S/C20H23FN2S/c1-4-23(3)13-22-18-11-14(2)20(12-16(18)15-9-10-15)24-19-8-6-5-7-17(19)21/h5-8,11-13,15H,4,9-10H2,1-3H3/b22-13+.
What are the key properties of N'-[2-cyclopropyl-4-(2-fluorophenyl)sulfanyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2-cyclopropyl-4-(2-fluorophenyl)sulfanyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 342.48 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-cyclopropyl-4-(2-fluorophenyl)sulfanyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 162391804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).