N-[(Z)-2-ethylbut-2-enyl]hexanethioamide

C12H23NS — CID 126593473

IUPACN-[(Z)-2-ethylbut-2-enyl]hexanethioamide
SMILESC/C=C(/CC)CNC(=S)CCCCC
InChIInChI=1S/C12H23NS/c1-4-7-8-9-12(14)13-10-11(5-2)6-3/h5H,4,6-10H2,1-3H3,(H,13,14)/b11-5-
InChIKeyGIYBWUXXLNMOAE-WZUFQYTHSA-N
MW213.39 g/mol
LogP3.84
Rot. Bonds7

About N-[(Z)-2-ethylbut-2-enyl]hexanethioamide

N-[(Z)-2-ethylbut-2-enyl]hexanethioamide (PubChem CID 126593473) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is N-[(Z)-2-ethylbut-2-enyl]hexanethioamide.

Molecular Properties

Compound NameN-[(Z)-2-ethylbut-2-enyl]hexanethioamide
PubChem CID126593473
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC NameN-[(Z)-2-ethylbut-2-enyl]hexanethioamide
SMILESC/C=C(/CC)CNC(=S)CCCCC
InChIInChI=1S/C12H23NS/c1-4-7-8-9-12(14)13-10-11(5-2)6-3/h5H,4,6-10H2,1-3H3,(H,13,14)/b11-5-
InChIKeyGIYBWUXXLNMOAE-WZUFQYTHSA-N
XLogP3.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(Z)-2-ethylbut-2-enyl]hexanethioamide 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-[(Z)-2-ethylbut-2-enyl]hexanethioamide?
The IUPAC name of N-[(Z)-2-ethylbut-2-enyl]hexanethioamide (CID 126593473) is N-[(Z)-2-ethylbut-2-enyl]hexanethioamide.
What is the SMILES notation for N-[(Z)-2-ethylbut-2-enyl]hexanethioamide?
The canonical SMILES for N-[(Z)-2-ethylbut-2-enyl]hexanethioamide is C/C=C(/CC)CNC(=S)CCCCC.
What is the InChIKey of N-[(Z)-2-ethylbut-2-enyl]hexanethioamide?
The InChIKey is GIYBWUXXLNMOAE-WZUFQYTHSA-N. The full InChI is InChI=1S/C12H23NS/c1-4-7-8-9-12(14)13-10-11(5-2)6-3/h5H,4,6-10H2,1-3H3,(H,13,14)/b11-5-.
What are the key properties of N-[(Z)-2-ethylbut-2-enyl]hexanethioamide?
N-[(Z)-2-ethylbut-2-enyl]hexanethioamide has a molecular weight of 213.39 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-ethylbut-2-enyl]hexanethioamide is sourced from PubChem (CID 126593473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).