(NE)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]thiohydroxylamine

C18H14F2N2S — CID 145101170

IUPAC(NE)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]thiohydroxylamine
SMILESFc1ccc(F)c(-c2cc(/C=N/S)n(Cc3ccccc3)c2)c1
InChIInChI=1S/C18H14F2N2S/c19-15-6-7-18(20)17(9-15)14-8-16(10-21-23)22(12-14)11-13-4-2-1-3-5-13/h1-10,12,23H,11H2/b21-10+
InChIKeyGKOGCYZOSFKDGY-UFFVCSGVSA-N
MW328.39 g/mol
LogP4.75
Rot. Bonds4

About (NE)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]thiohydroxylamine

(NE)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]thiohydroxylamine (PubChem CID 145101170) has the molecular formula C18H14F2N2S and a molecular weight of 328.39 g/mol. Its IUPAC name is (NE)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]thiohydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]thiohydroxylamine
PubChem CID145101170
Molecular FormulaC18H14F2N2S
Molecular Weight328.39 g/mol
Exact Mass328.08
IUPAC Name(NE)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]thiohydroxylamine
SMILESFc1ccc(F)c(-c2cc(/C=N/S)n(Cc3ccccc3)c2)c1
InChIInChI=1S/C18H14F2N2S/c19-15-6-7-18(20)17(9-15)14-8-16(10-21-23)22(12-14)11-13-4-2-1-3-5-13/h1-10,12,23H,11H2/b21-10+
InChIKeyGKOGCYZOSFKDGY-UFFVCSGVSA-N
XLogP4.75
TPSA17.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]thiohydroxylamine?
The IUPAC name of (NE)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]thiohydroxylamine (CID 145101170) is (NE)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]thiohydroxylamine.
What is the SMILES notation for (NE)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]thiohydroxylamine?
The canonical SMILES for (NE)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]thiohydroxylamine is Fc1ccc(F)c(-c2cc(/C=N/S)n(Cc3ccccc3)c2)c1.
What is the InChIKey of (NE)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]thiohydroxylamine?
The InChIKey is GKOGCYZOSFKDGY-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H14F2N2S/c19-15-6-7-18(20)17(9-15)14-8-16(10-21-23)22(12-14)11-13-4-2-1-3-5-13/h1-10,12,23H,11H2/b21-10+.
What are the key properties of (NE)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]thiohydroxylamine?
(NE)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]thiohydroxylamine has a molecular weight of 328.39 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]thiohydroxylamine is sourced from PubChem (CID 145101170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).