1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-[2-(3-fluorophenyl)ethyl]-1-methylsulfanylmethanimine

C19H24FN3S2 — CID 134557017

IUPAC1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-[2-(3-fluorophenyl)ethyl]-1-methylsulfanylmethanimine
SMILESCS/C(=N\CCc1cccc(F)c1)SCc1c(C)cccc1N(C)N
InChIInChI=1S/C19H24FN3S2/c1-14-6-4-9-18(23(2)21)17(14)13-25-19(24-3)22-11-10-15-7-5-8-16(20)12-15/h4-9,12H,10-11,13,21H2,1-3H3/b22-19+
InChIKeyDFDDDNPEDFTPRF-ZBJSNUHESA-N
MW377.55 g/mol
LogP4.64
Rot. Bonds6

About 1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-[2-(3-fluorophenyl)ethyl]-1-methylsulfanylmethanimine

1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-[2-(3-fluorophenyl)ethyl]-1-methylsulfanylmethanimine (PubChem CID 134557017) has the molecular formula C19H24FN3S2 and a molecular weight of 377.55 g/mol. Its IUPAC name is 1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-[2-(3-fluorophenyl)ethyl]-1-methylsulfanylmethanimine.

Molecular Properties

Compound Name1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-[2-(3-fluorophenyl)ethyl]-1-methylsulfanylmethanimine
PubChem CID134557017
Molecular FormulaC19H24FN3S2
Molecular Weight377.55 g/mol
Exact Mass377.14
IUPAC Name1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-[2-(3-fluorophenyl)ethyl]-1-methylsulfanylmethanimine
SMILESCS/C(=N\CCc1cccc(F)c1)SCc1c(C)cccc1N(C)N
InChIInChI=1S/C19H24FN3S2/c1-14-6-4-9-18(23(2)21)17(14)13-25-19(24-3)22-11-10-15-7-5-8-16(20)12-15/h4-9,12H,10-11,13,21H2,1-3H3/b22-19+
InChIKeyDFDDDNPEDFTPRF-ZBJSNUHESA-N
XLogP4.64
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 54.64
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-[2-(3-fluorophenyl)ethyl]-1-methylsulfanylmethanimine?
The IUPAC name of 1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-[2-(3-fluorophenyl)ethyl]-1-methylsulfanylmethanimine (CID 134557017) is 1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-[2-(3-fluorophenyl)ethyl]-1-methylsulfanylmethanimine.
What is the SMILES notation for 1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-[2-(3-fluorophenyl)ethyl]-1-methylsulfanylmethanimine?
The canonical SMILES for 1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-[2-(3-fluorophenyl)ethyl]-1-methylsulfanylmethanimine is CS/C(=N\CCc1cccc(F)c1)SCc1c(C)cccc1N(C)N.
What is the InChIKey of 1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-[2-(3-fluorophenyl)ethyl]-1-methylsulfanylmethanimine?
The InChIKey is DFDDDNPEDFTPRF-ZBJSNUHESA-N. The full InChI is InChI=1S/C19H24FN3S2/c1-14-6-4-9-18(23(2)21)17(14)13-25-19(24-3)22-11-10-15-7-5-8-16(20)12-15/h4-9,12H,10-11,13,21H2,1-3H3/b22-19+.
What are the key properties of 1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-[2-(3-fluorophenyl)ethyl]-1-methylsulfanylmethanimine?
1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-N-[2-(3-fluorophenyl)ethyl]-1-methylsulfanylmethanimine has a molecular weight of 377.55 g/mol, XLogP of 4.64, 6 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-[2-(3-fluorophenyl)ethyl]-1-methylsulfanylmethanimine is sourced from PubChem (CID 134557017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).