(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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Related Compounds

2-(2-azidoethyl)-5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole
CID 140978530
(NE)-N-[[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylidene]hydroxylamine
CID 135619606
2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole
CID 140978454
[5-(3-chlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methanamine;hydrochloride
CID 22130251
N-[(1-methylbenzimidazol-2-yl)methylidene]hydroxylamine
CID 18173
2-(azidomethyl)-5-(3-chlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole
CID 140978488
5-(3-chlorophenyl)sulfanyl-1,2-dimethyl-4-propan-2-ylimidazole;2-methyloxaziridin-3-one
CID 22130779
3-[1-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propanoic acid
CID 67558753
methyl 3-(1-methyl-5-phenylsulfanyl-4-propan-2-ylimidazol-2-yl)propanoate
CID 70000480
2-[[5-(3,5-difluorophenyl)sulfanyl-2-methyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine;methanamine
CID 22130875
5-(3,5-difluorophenyl)sulfanyl-1-ethyl-2-methyl-4-propan-2-ylimidazole;methanamine
CID 22130397
6-(3-fluorophenyl)sulfanyl-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 80995276

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).