(2Z)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide

C13H17N3O2S — CID 22944331

IUPAC(2Z)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide
SMILESCO/N=C(\C(N)=S)c1ccccc1CON=C(C)C
InChIInChI=1S/C13H17N3O2S/c1-9(2)15-18-8-10-6-4-5-7-11(10)12(13(14)19)16-17-3/h4-7H,8H2,1-3H3,(H2,14,19)/b16-12-
InChIKeyBTKREVGPVLITDB-VBKFSLOCSA-N
MW279.37 g/mol
LogP2.24
Rot. Bonds6

About (2Z)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide

(2Z)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide (PubChem CID 22944331) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is (2Z)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide.

Molecular Properties

Compound Name(2Z)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide
PubChem CID22944331
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name(2Z)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide
SMILESCO/N=C(\C(N)=S)c1ccccc1CON=C(C)C
InChIInChI=1S/C13H17N3O2S/c1-9(2)15-18-8-10-6-4-5-7-11(10)12(13(14)19)16-17-3/h4-7H,8H2,1-3H3,(H2,14,19)/b16-12-
InChIKeyBTKREVGPVLITDB-VBKFSLOCSA-N
XLogP2.24
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide;(1E)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide;sulfane
CID 172929086
methyl (2E)-2-methoxyimino-N-methyl-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanimidate
CID 59871398
N-[C-[(Z)-N-methoxy-C-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]carbonimidoyl]-N-methylcarbonimidoyl]acetamide
CID 90935742
(1Z)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide
CID 22944327
methyl (2Z)-2-methoxyimino-2-[2-[[(Z)-[(3Z)-3-methoxyimino-4-methylpentan-2-ylidene]amino]oxymethyl]phenyl]acetate
CID 24757310
methyl 2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]prop-2-enoate
CID 21350017
methyl (2E)-2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 157023984
N-[(3E)-3-[[2-[(E)-C-carbamothioyl-N-methoxycarbonimidoyl]-6-methylphenyl]methoxyimino]butan-2-ylidene]formamide
CID 59939733
N-[[2-[C-(4,5-dihydro-1H-imidazol-2-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]propan-2-imine
CID 72599746
2-methoxyimino-N'-methyl-2-[2-(phenoxymethyl)phenyl]ethanimidamide
CID 139653553
(2E)-2-[2-[[(E)-1-(4-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylethanimidoyl chloride
CID 59871403
methyl 2-methoxyimino-2-[2-[(2-methoxyphenoxy)methyl]phenyl]acetate
CID 139669220

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide?
The IUPAC name of (2Z)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide (CID 22944331) is (2Z)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide.
What is the SMILES notation for (2Z)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide?
The canonical SMILES for (2Z)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide is CO/N=C(\C(N)=S)c1ccccc1CON=C(C)C.
What is the InChIKey of (2Z)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide?
The InChIKey is BTKREVGPVLITDB-VBKFSLOCSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-9(2)15-18-8-10-6-4-5-7-11(10)12(13(14)19)16-17-3/h4-7H,8H2,1-3H3,(H2,14,19)/b16-12-.
What are the key properties of (2Z)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide?
(2Z)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide has a molecular weight of 279.37 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide is sourced from PubChem (CID 22944331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).