N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2-methylpropan-2-yl)oxyamino]ethanethioamide

C13H22N2OS — CID 156863384

IUPACN-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2-methylpropan-2-yl)oxyamino]ethanethioamide
SMILESC=C(/C=C\C=C/C)NC(=S)CNOC(C)(C)C
InChIInChI=1S/C13H22N2OS/c1-6-7-8-9-11(2)15-12(17)10-14-16-13(3,4)5/h6-9,14H,2,10H2,1,3-5H3,(H,15,17)/b7-6-,9-8-
InChIKeyJOYLERWWBBSIJZ-JPDBVBESSA-N
MW254.40 g/mol
LogP2.87
Rot. Bonds6

About N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2-methylpropan-2-yl)oxyamino]ethanethioamide

N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2-methylpropan-2-yl)oxyamino]ethanethioamide (PubChem CID 156863384) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2-methylpropan-2-yl)oxyamino]ethanethioamide.

Molecular Properties

Compound NameN-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2-methylpropan-2-yl)oxyamino]ethanethioamide
PubChem CID156863384
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC NameN-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2-methylpropan-2-yl)oxyamino]ethanethioamide
SMILESC=C(/C=C\C=C/C)NC(=S)CNOC(C)(C)C
InChIInChI=1S/C13H22N2OS/c1-6-7-8-9-11(2)15-12(17)10-14-16-13(3,4)5/h6-9,14H,2,10H2,1,3-5H3,(H,15,17)/b7-6-,9-8-
InChIKeyJOYLERWWBBSIJZ-JPDBVBESSA-N
XLogP2.87
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2-methylpropan-2-yl)oxyamino]ethanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2-methylpropan-2-yl)oxyamino]ethanethioamide?
The IUPAC name of N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2-methylpropan-2-yl)oxyamino]ethanethioamide (CID 156863384) is N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2-methylpropan-2-yl)oxyamino]ethanethioamide.
What is the SMILES notation for N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2-methylpropan-2-yl)oxyamino]ethanethioamide?
The canonical SMILES for N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2-methylpropan-2-yl)oxyamino]ethanethioamide is C=C(/C=C\C=C/C)NC(=S)CNOC(C)(C)C.
What is the InChIKey of N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2-methylpropan-2-yl)oxyamino]ethanethioamide?
The InChIKey is JOYLERWWBBSIJZ-JPDBVBESSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-6-7-8-9-11(2)15-12(17)10-14-16-13(3,4)5/h6-9,14H,2,10H2,1,3-5H3,(H,15,17)/b7-6-,9-8-.
What are the key properties of N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2-methylpropan-2-yl)oxyamino]ethanethioamide?
N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2-methylpropan-2-yl)oxyamino]ethanethioamide has a molecular weight of 254.40 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2-methylpropan-2-yl)oxyamino]ethanethioamide is sourced from PubChem (CID 156863384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).