[(2R)-2,3-dihydroxy-3-methylbutyl] (2Z)-3-(3-cyano-4-fluorophenyl)imino-3-(hydroxyamino)-2-hydroxyiminopropanimidothioate

C15H18FN5O4S — CID 174342784

IUPAC[(2R)-2,3-dihydroxy-3-methylbutyl] (2Z)-3-(3-cyano-4-fluorophenyl)imino-3-(hydroxyamino)-2-hydroxyiminopropanimidothioate
SMILES[H]/N=C(SC[C@H](O)C(C)(C)O)/C(=N\O)C(=N/c1ccc(F)c(C#N)c1)/NO
InChIInChI=1S/C15H18FN5O4S/c1-15(2,23)11(22)7-26-13(18)12(20-24)14(21-25)19-9-3-4-10(16)8(5-9)6-17/h3-5,11,18,22-25H,7H2,1-2H3,(H,19,21)/b18-13-,20-12+/t11-/m0/s1
InChIKeyVRELUFUDNFRIJP-GIYMKPMTSA-N
MW383.41 g/mol
LogP1.38
Rot. Bonds6

About [(2R)-2,3-dihydroxy-3-methylbutyl] (2Z)-3-(3-cyano-4-fluorophenyl)imino-3-(hydroxyamino)-2-hydroxyiminopropanimidothioate

[(2R)-2,3-dihydroxy-3-methylbutyl] (2Z)-3-(3-cyano-4-fluorophenyl)imino-3-(hydroxyamino)-2-hydroxyiminopropanimidothioate (PubChem CID 174342784) has the molecular formula C15H18FN5O4S and a molecular weight of 383.41 g/mol. Its IUPAC name is [(2R)-2,3-dihydroxy-3-methylbutyl] (2Z)-3-(3-cyano-4-fluorophenyl)imino-3-(hydroxyamino)-2-hydroxyiminopropanimidothioate.

Molecular Properties

Compound Name[(2R)-2,3-dihydroxy-3-methylbutyl] (2Z)-3-(3-cyano-4-fluorophenyl)imino-3-(hydroxyamino)-2-hydroxyiminopropanimidothioate
PubChem CID174342784
Molecular FormulaC15H18FN5O4S
Molecular Weight383.41 g/mol
Exact Mass383.11
IUPAC Name[(2R)-2,3-dihydroxy-3-methylbutyl] (2Z)-3-(3-cyano-4-fluorophenyl)imino-3-(hydroxyamino)-2-hydroxyiminopropanimidothioate
SMILES[H]/N=C(SC[C@H](O)C(C)(C)O)/C(=N\O)C(=N/c1ccc(F)c(C#N)c1)/NO
InChIInChI=1S/C15H18FN5O4S/c1-15(2,23)11(22)7-26-13(18)12(20-24)14(21-25)19-9-3-4-10(16)8(5-9)6-17/h3-5,11,18,22-25H,7H2,1-2H3,(H,19,21)/b18-13-,20-12+/t11-/m0/s1
InChIKeyVRELUFUDNFRIJP-GIYMKPMTSA-N
XLogP1.38
TPSA165.31 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.41
LogP ≤ 51.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

5-amino-2-fluorobenzonitrile;N'-(3-cyano-4-fluorophenyl)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;(3Z)-4-(2,3-dihydroxy-3-methylbutyl)sulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride
CID 172919638
N'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-(3-hydroxypropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 137217301
methyl (1E)-3-amino-3-(3-cyano-4-fluoroanilino)-N-hydroxy-2-iminopropanimidate
CID 142280302
2-fluoro-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]benzonitrile
CID 63899643
2-fluoro-5-(2-methylpropylamino)benzonitrile
CID 62316780
2-[[4-[N'-(3-cyano-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid
CID 137223204
1-(3-cyano-4-fluorophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120712
2-fluoro-5-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]benzonitrile
CID 107880610
5-(ethylamino)-2-fluorobenzonitrile
CID 62316083
N'-(3-cyano-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 135510760
5-(3-chloro-2,2-dimethylpropanoyl)-2-fluorobenzonitrile
CID 130136908
5-(3-cyanobutanoyl)-2-fluorobenzonitrile
CID 107936487

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydroxy-3-methylbutyl] (2Z)-3-(3-cyano-4-fluorophenyl)imino-3-(hydroxyamino)-2-hydroxyiminopropanimidothioate?
The IUPAC name of [(2R)-2,3-dihydroxy-3-methylbutyl] (2Z)-3-(3-cyano-4-fluorophenyl)imino-3-(hydroxyamino)-2-hydroxyiminopropanimidothioate (CID 174342784) is [(2R)-2,3-dihydroxy-3-methylbutyl] (2Z)-3-(3-cyano-4-fluorophenyl)imino-3-(hydroxyamino)-2-hydroxyiminopropanimidothioate.
What is the SMILES notation for [(2R)-2,3-dihydroxy-3-methylbutyl] (2Z)-3-(3-cyano-4-fluorophenyl)imino-3-(hydroxyamino)-2-hydroxyiminopropanimidothioate?
The canonical SMILES for [(2R)-2,3-dihydroxy-3-methylbutyl] (2Z)-3-(3-cyano-4-fluorophenyl)imino-3-(hydroxyamino)-2-hydroxyiminopropanimidothioate is [H]/N=C(SC[C@H](O)C(C)(C)O)/C(=N\O)C(=N/c1ccc(F)c(C#N)c1)/NO.
What is the InChIKey of [(2R)-2,3-dihydroxy-3-methylbutyl] (2Z)-3-(3-cyano-4-fluorophenyl)imino-3-(hydroxyamino)-2-hydroxyiminopropanimidothioate?
The InChIKey is VRELUFUDNFRIJP-GIYMKPMTSA-N. The full InChI is InChI=1S/C15H18FN5O4S/c1-15(2,23)11(22)7-26-13(18)12(20-24)14(21-25)19-9-3-4-10(16)8(5-9)6-17/h3-5,11,18,22-25H,7H2,1-2H3,(H,19,21)/b18-13-,20-12+/t11-/m0/s1.
What are the key properties of [(2R)-2,3-dihydroxy-3-methylbutyl] (2Z)-3-(3-cyano-4-fluorophenyl)imino-3-(hydroxyamino)-2-hydroxyiminopropanimidothioate?
[(2R)-2,3-dihydroxy-3-methylbutyl] (2Z)-3-(3-cyano-4-fluorophenyl)imino-3-(hydroxyamino)-2-hydroxyiminopropanimidothioate has a molecular weight of 383.41 g/mol, XLogP of 1.38, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydroxy-3-methylbutyl] (2Z)-3-(3-cyano-4-fluorophenyl)imino-3-(hydroxyamino)-2-hydroxyiminopropanimidothioate is sourced from PubChem (CID 174342784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).