1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-(4-fluorophenyl)-1-methylsulfanylmethanimine

C17H20FN3S2 — CID 134557286

IUPAC1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-(4-fluorophenyl)-1-methylsulfanylmethanimine
SMILESCS/C(=N\c1ccc(F)cc1)SCc1c(C)cccc1N(C)N
InChIInChI=1S/C17H20FN3S2/c1-12-5-4-6-16(21(2)19)15(12)11-23-17(22-3)20-14-9-7-13(18)8-10-14/h4-10H,11,19H2,1-3H3/b20-17+
InChIKeyZDLXZTMDHAKAJA-LVZFUZTISA-N
MW349.50 g/mol
LogP4.73
Rot. Bonds4

About 1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-(4-fluorophenyl)-1-methylsulfanylmethanimine

1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-(4-fluorophenyl)-1-methylsulfanylmethanimine (PubChem CID 134557286) has the molecular formula C17H20FN3S2 and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-(4-fluorophenyl)-1-methylsulfanylmethanimine.

Molecular Properties

Compound Name1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-(4-fluorophenyl)-1-methylsulfanylmethanimine
PubChem CID134557286
Molecular FormulaC17H20FN3S2
Molecular Weight349.50 g/mol
Exact Mass349.11
IUPAC Name1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-(4-fluorophenyl)-1-methylsulfanylmethanimine
SMILESCS/C(=N\c1ccc(F)cc1)SCc1c(C)cccc1N(C)N
InChIInChI=1S/C17H20FN3S2/c1-12-5-4-6-16(21(2)19)15(12)11-23-17(22-3)20-14-9-7-13(18)8-10-14/h4-10H,11,19H2,1-3H3/b20-17+
InChIKeyZDLXZTMDHAKAJA-LVZFUZTISA-N
XLogP4.73
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-(4-fluorophenyl)-1-methylsulfanylmethanimine?
The IUPAC name of 1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-(4-fluorophenyl)-1-methylsulfanylmethanimine (CID 134557286) is 1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-(4-fluorophenyl)-1-methylsulfanylmethanimine.
What is the SMILES notation for 1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-(4-fluorophenyl)-1-methylsulfanylmethanimine?
The canonical SMILES for 1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-(4-fluorophenyl)-1-methylsulfanylmethanimine is CS/C(=N\c1ccc(F)cc1)SCc1c(C)cccc1N(C)N.
What is the InChIKey of 1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-(4-fluorophenyl)-1-methylsulfanylmethanimine?
The InChIKey is ZDLXZTMDHAKAJA-LVZFUZTISA-N. The full InChI is InChI=1S/C17H20FN3S2/c1-12-5-4-6-16(21(2)19)15(12)11-23-17(22-3)20-14-9-7-13(18)8-10-14/h4-10H,11,19H2,1-3H3/b20-17+.
What are the key properties of 1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-(4-fluorophenyl)-1-methylsulfanylmethanimine?
1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-(4-fluorophenyl)-1-methylsulfanylmethanimine has a molecular weight of 349.50 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-(4-fluorophenyl)-1-methylsulfanylmethanimine is sourced from PubChem (CID 134557286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).