S-[4-[[3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-enylidene]amino]phenyl]thiohydroxylamine

C17H16F3N3S — CID 174027479

IUPACS-[4-[[3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-enylidene]amino]phenyl]thiohydroxylamine
SMILESCc1ccc(/C(C=C(N)C(F)(F)F)=N/c2ccc(SN)cc2)cc1
InChIInChI=1S/C17H16F3N3S/c1-11-2-4-12(5-3-11)15(10-16(21)17(18,19)20)23-13-6-8-14(24-22)9-7-13/h2-10H,21-22H2,1H3/b16-10?,23-15+
InChIKeyWALNSDBRTWNICS-GQWABCIYSA-N
MW351.40 g/mol
LogP4.49
Rot. Bonds4

About S-[4-[[3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-enylidene]amino]phenyl]thiohydroxylamine

S-[4-[[3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-enylidene]amino]phenyl]thiohydroxylamine (PubChem CID 174027479) has the molecular formula C17H16F3N3S and a molecular weight of 351.40 g/mol. Its IUPAC name is S-[4-[[3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-enylidene]amino]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-[[3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-enylidene]amino]phenyl]thiohydroxylamine
PubChem CID174027479
Molecular FormulaC17H16F3N3S
Molecular Weight351.40 g/mol
Exact Mass351.10
IUPAC NameS-[4-[[3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-enylidene]amino]phenyl]thiohydroxylamine
SMILESCc1ccc(/C(C=C(N)C(F)(F)F)=N/c2ccc(SN)cc2)cc1
InChIInChI=1S/C17H16F3N3S/c1-11-2-4-12(5-3-11)15(10-16(21)17(18,19)20)23-13-6-8-14(24-22)9-7-13/h2-10H,21-22H2,1H3/b16-10?,23-15+
InChIKeyWALNSDBRTWNICS-GQWABCIYSA-N
XLogP4.49
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methylphenyl)sulfanylphenyl]guanidine
CID 3012610
2-amino-4-(4-methylphenyl)-4-(4-sulfamoylphenyl)iminobut-2-enoic acid
CID 143036031
2-(4-methylphenyl)sulfonylethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate
CID 59632479
(NZ)-N-[(Z)-4,4,4-trifluoro-1-(4-methylphenyl)-3-phenylbut-2-enylidene]hydroxylamine
CID 59364072
2-(4-methylphenyl)guanidine;hydrochloride
CID 3028500
azane;2-(4-methylphenyl)guanidine
CID 172751004
3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)-N-phenylprop-2-en-1-imine
CID 90986507
(Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)phenyl]imino-4-[2-(trifluoromethyl)phenyl]but-2-en-2-amine
CID 59632878
1-(4-methylphenyl)-3-(3-methylphenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 91197103
ethyl (Z)-5-amino-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate
CID 171842735
3-(4-methylphenyl)sulfanyl-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
CID 173118018
1,1,1-trifluoro-N-(4-methylphenyl)-4-phenylbut-3-yn-2-imine
CID 24978072

Frequently Asked Questions

What is the IUPAC name of S-[4-[[3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-enylidene]amino]phenyl]thiohydroxylamine?
The IUPAC name of S-[4-[[3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-enylidene]amino]phenyl]thiohydroxylamine (CID 174027479) is S-[4-[[3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-enylidene]amino]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[4-[[3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-enylidene]amino]phenyl]thiohydroxylamine?
The canonical SMILES for S-[4-[[3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-enylidene]amino]phenyl]thiohydroxylamine is Cc1ccc(/C(C=C(N)C(F)(F)F)=N/c2ccc(SN)cc2)cc1.
What is the InChIKey of S-[4-[[3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-enylidene]amino]phenyl]thiohydroxylamine?
The InChIKey is WALNSDBRTWNICS-GQWABCIYSA-N. The full InChI is InChI=1S/C17H16F3N3S/c1-11-2-4-12(5-3-11)15(10-16(21)17(18,19)20)23-13-6-8-14(24-22)9-7-13/h2-10H,21-22H2,1H3/b16-10?,23-15+.
What are the key properties of S-[4-[[3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-enylidene]amino]phenyl]thiohydroxylamine?
S-[4-[[3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-enylidene]amino]phenyl]thiohydroxylamine has a molecular weight of 351.40 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[3-amino-4,4,4-trifluoro-1-(4-methylphenyl)but-2-enylidene]amino]phenyl]thiohydroxylamine is sourced from PubChem (CID 174027479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).