(2E)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide;(1E)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide;sulfane

C26H34N6O4S2 — CID 172929086

IUPAC(2E)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide;(1E)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide;sulfane
SMILESCO/N=C(/C#N)c1ccccc1CON=C(C)C.CO/N=C(/C(N)=S)c1ccccc1CON=C(C)C.S
InChIInChI=1S/C13H17N3O2S.C13H15N3O2.H2S/c1-9(2)15-18-8-10-6-4-5-7-11(10)12(13(14)19)16-17-3;1-10(2)15-18-9-11-6-4-5-7-12(11)13(8-14)16-17-3;/h4-7H,8H2,1-3H3,(H2,14,19);4-7H,9H2,1-3H3;1H2/b16-12+;16-13-;
InChIKeySCFXJEADDXASPK-NGXQYSPGSA-N
MW558.73 g/mol
LogP4.82
Rot. Bonds11

About (2E)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide;(1E)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide;sulfane

(2E)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide;(1E)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide;sulfane (PubChem CID 172929086) has the molecular formula C26H34N6O4S2 and a molecular weight of 558.73 g/mol. Its IUPAC name is (2E)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide;(1E)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide;sulfane.

Molecular Properties

Compound Name(2E)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide;(1E)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide;sulfane
PubChem CID172929086
Molecular FormulaC26H34N6O4S2
Molecular Weight558.73 g/mol
Exact Mass558.21
IUPAC Name(2E)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide;(1E)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide;sulfane
SMILESCO/N=C(/C#N)c1ccccc1CON=C(C)C.CO/N=C(/C(N)=S)c1ccccc1CON=C(C)C.S
InChIInChI=1S/C13H17N3O2S.C13H15N3O2.H2S/c1-9(2)15-18-8-10-6-4-5-7-11(10)12(13(14)19)16-17-3;1-10(2)15-18-9-11-6-4-5-7-12(11)13(8-14)16-17-3;/h4-7H,8H2,1-3H3,(H2,14,19);4-7H,9H2,1-3H3;1H2/b16-12+;16-13-;
InChIKeySCFXJEADDXASPK-NGXQYSPGSA-N
XLogP4.82
TPSA136.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.73
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

(2Z)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide
CID 22944331
(1Z)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide
CID 22944327
methyl (2E)-2-methoxyimino-N-methyl-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanimidate
CID 59871398
(1Z)-N-methoxy-2-[(4-methylphenoxy)methyl]benzenecarboximidoyl cyanide
CID 22415779
N-[C-[(Z)-N-methoxy-C-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]carbonimidoyl]-N-methylcarbonimidoyl]acetamide
CID 90935742
methyl (2E)-2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 157023984
2-[(3-chloro-4-fluorophenoxy)methyl]-N-methoxybenzenecarboximidoyl cyanide
CID 54371343
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
(1Z)-N-[[2-[C-(3-amino-1H-1,2,4-triazol-5-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]ethanimidoyl cyanide
CID 172972245
N-methoxy-2-sulfamoylbenzenecarboximidoyl cyanide
CID 54015360
methyl (2E)-2-methoxyimino-2-[2-[[(Z)-1-(5-methylthiadiazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate
CID 130291848

Frequently Asked Questions

What is the IUPAC name of (2E)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide;(1E)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide;sulfane?
The IUPAC name of (2E)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide;(1E)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide;sulfane (CID 172929086) is (2E)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide;(1E)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide;sulfane.
What is the SMILES notation for (2E)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide;(1E)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide;sulfane?
The canonical SMILES for (2E)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide;(1E)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide;sulfane is CO/N=C(/C#N)c1ccccc1CON=C(C)C.CO/N=C(/C(N)=S)c1ccccc1CON=C(C)C.S.
What is the InChIKey of (2E)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide;(1E)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide;sulfane?
The InChIKey is SCFXJEADDXASPK-NGXQYSPGSA-N. The full InChI is InChI=1S/C13H17N3O2S.C13H15N3O2.H2S/c1-9(2)15-18-8-10-6-4-5-7-11(10)12(13(14)19)16-17-3;1-10(2)15-18-9-11-6-4-5-7-12(11)13(8-14)16-17-3;/h4-7H,8H2,1-3H3,(H2,14,19);4-7H,9H2,1-3H3;1H2/b16-12+;16-13-;.
What are the key properties of (2E)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide;(1E)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide;sulfane?
(2E)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide;(1E)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide;sulfane has a molecular weight of 558.73 g/mol, XLogP of 4.82, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide;(1E)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide;sulfane is sourced from PubChem (CID 172929086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).