(NE)-N-[[5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methylidene]hydroxylamine

C14H16FN3OS — CID 135706019

IUPAC(NE)-N-[[5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methylidene]hydroxylamine
SMILESCC(C)c1nc(/C=N/O)n(C)c1Sc1cccc(F)c1
InChIInChI=1S/C14H16FN3OS/c1-9(2)13-14(18(3)12(17-13)8-16-19)20-11-6-4-5-10(15)7-11/h4-9,19H,1-3H3/b16-8+
InChIKeySXOCFZWZPWTJFR-LZYBPNLTSA-N
MW293.37 g/mol
LogP3.64
Rot. Bonds4

About (NE)-N-[[5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methylidene]hydroxylamine

(NE)-N-[[5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methylidene]hydroxylamine (PubChem CID 135706019) has the molecular formula C14H16FN3OS and a molecular weight of 293.37 g/mol. Its IUPAC name is (NE)-N-[[5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methylidene]hydroxylamine
PubChem CID135706019
Molecular FormulaC14H16FN3OS
Molecular Weight293.37 g/mol
Exact Mass293.10
IUPAC Name(NE)-N-[[5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methylidene]hydroxylamine
SMILESCC(C)c1nc(/C=N/O)n(C)c1Sc1cccc(F)c1
InChIInChI=1S/C14H16FN3OS/c1-9(2)13-14(18(3)12(17-13)8-16-19)20-11-6-4-5-10(15)7-11/h4-9,19H,1-3H3/b16-8+
InChIKeySXOCFZWZPWTJFR-LZYBPNLTSA-N
XLogP3.64
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (NE)-N-[[5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methylidene]hydroxylamine (CID 135706019) is (NE)-N-[[5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methylidene]hydroxylamine is CC(C)c1nc(/C=N/O)n(C)c1Sc1cccc(F)c1.
What is the InChIKey of (NE)-N-[[5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methylidene]hydroxylamine?
The InChIKey is SXOCFZWZPWTJFR-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H16FN3OS/c1-9(2)13-14(18(3)12(17-13)8-16-19)20-11-6-4-5-10(15)7-11/h4-9,19H,1-3H3/b16-8+.
What are the key properties of (NE)-N-[[5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methylidene]hydroxylamine?
(NE)-N-[[5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methylidene]hydroxylamine has a molecular weight of 293.37 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methylidene]hydroxylamine is sourced from PubChem (CID 135706019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).