N-[3-[(amino-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]-4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-amine

C18H18FN5O2S — CID 163635741

IUPACN-[3-[(amino-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]-4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-amine
SMILESC=S(N)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OC)n2)c1
InChIInChI=1S/C18H18FN5O2S/c1-26-16-9-13(19)6-7-15(16)17-21-11-22-18(24-17)23-14-5-3-4-12(8-14)10-27(2,20)25/h3-9,11H,2,10H2,1H3,(H2,20,25)(H,21,22,23,24)
InChIKeyHZYSORXPKAHBAD-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.52
Rot. Bonds6

About N-[3-[(amino-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]-4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-amine

N-[3-[(amino-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]-4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-amine (PubChem CID 163635741) has the molecular formula C18H18FN5O2S and a molecular weight of 387.44 g/mol. Its IUPAC name is N-[3-[(amino-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]-4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[3-[(amino-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]-4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-amine
PubChem CID163635741
Molecular FormulaC18H18FN5O2S
Molecular Weight387.44 g/mol
Exact Mass387.12
IUPAC NameN-[3-[(amino-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]-4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-amine
SMILESC=S(N)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OC)n2)c1
InChIInChI=1S/C18H18FN5O2S/c1-26-16-9-13(19)6-7-15(16)17-21-11-22-18(24-17)23-14-5-3-4-12(8-14)10-27(2,20)25/h3-9,11H,2,10H2,1H3,(H2,20,25)(H,21,22,23,24)
InChIKeyHZYSORXPKAHBAD-UHFFFAOYSA-N
XLogP2.52
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(amino-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]-4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-amine?
The IUPAC name of N-[3-[(amino-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]-4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-amine (CID 163635741) is N-[3-[(amino-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]-4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[3-[(amino-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]-4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-amine?
The canonical SMILES for N-[3-[(amino-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]-4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-amine is C=S(N)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OC)n2)c1.
What is the InChIKey of N-[3-[(amino-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]-4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-amine?
The InChIKey is HZYSORXPKAHBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O2S/c1-26-16-9-13(19)6-7-15(16)17-21-11-22-18(24-17)23-14-5-3-4-12(8-14)10-27(2,20)25/h3-9,11H,2,10H2,1H3,(H2,20,25)(H,21,22,23,24).
What are the key properties of N-[3-[(amino-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]-4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-amine?
N-[3-[(amino-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]-4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-amine has a molecular weight of 387.44 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(amino-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]-4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 163635741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).