[[3-amino-2-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpropylidene]amino]methanol

C14H19F4N3OS — CID 174076615

IUPAC[[3-amino-2-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpropylidene]amino]methanol
SMILESCCN(SC(C=NCO)CN)C(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C14H19F4N3OS/c1-2-21(23-12(7-19)8-20-9-22)13(14(16,17)18)10-3-5-11(15)6-4-10/h3-6,8,12-13,22H,2,7,9,19H2,1H3
InChIKeyDLJQBICLEPZTFN-UHFFFAOYSA-N
MW353.39 g/mol
LogP2.75
Rot. Bonds8

About [[3-amino-2-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpropylidene]amino]methanol

[[3-amino-2-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpropylidene]amino]methanol (PubChem CID 174076615) has the molecular formula C14H19F4N3OS and a molecular weight of 353.39 g/mol. Its IUPAC name is [[3-amino-2-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpropylidene]amino]methanol.

Molecular Properties

Compound Name[[3-amino-2-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpropylidene]amino]methanol
PubChem CID174076615
Molecular FormulaC14H19F4N3OS
Molecular Weight353.39 g/mol
Exact Mass353.12
IUPAC Name[[3-amino-2-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpropylidene]amino]methanol
SMILESCCN(SC(C=NCO)CN)C(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C14H19F4N3OS/c1-2-21(23-12(7-19)8-20-9-22)13(14(16,17)18)10-3-5-11(15)6-4-10/h3-6,8,12-13,22H,2,7,9,19H2,1H3
InChIKeyDLJQBICLEPZTFN-UHFFFAOYSA-N
XLogP2.75
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [[3-amino-2-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpropylidene]amino]methanol?
The IUPAC name of [[3-amino-2-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpropylidene]amino]methanol (CID 174076615) is [[3-amino-2-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpropylidene]amino]methanol.
What is the SMILES notation for [[3-amino-2-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpropylidene]amino]methanol?
The canonical SMILES for [[3-amino-2-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpropylidene]amino]methanol is CCN(SC(C=NCO)CN)C(c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of [[3-amino-2-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpropylidene]amino]methanol?
The InChIKey is DLJQBICLEPZTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F4N3OS/c1-2-21(23-12(7-19)8-20-9-22)13(14(16,17)18)10-3-5-11(15)6-4-10/h3-6,8,12-13,22H,2,7,9,19H2,1H3.
What are the key properties of [[3-amino-2-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpropylidene]amino]methanol?
[[3-amino-2-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpropylidene]amino]methanol has a molecular weight of 353.39 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-amino-2-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpropylidene]amino]methanol is sourced from PubChem (CID 174076615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).