N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]ethanethioamide

C9H13NS — CID 142891784

IUPACN-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]ethanethioamide
SMILESC/C=C\C=C/C=C/NC(C)=S
InChIInChI=1S/C9H13NS/c1-3-4-5-6-7-8-10-9(2)11/h3-8H,1-2H3,(H,10,11)/b4-3-,6-5-,8-7+
InChIKeyRULNKTUTUHTFIT-YUHUOFHPSA-N
MW167.28 g/mol
LogP2.57
Rot. Bonds3

About N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]ethanethioamide

N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]ethanethioamide (PubChem CID 142891784) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]ethanethioamide.

Molecular Properties

Compound NameN-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]ethanethioamide
PubChem CID142891784
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC NameN-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]ethanethioamide
SMILESC/C=C\C=C/C=C/NC(C)=S
InChIInChI=1S/C9H13NS/c1-3-4-5-6-7-8-10-9(2)11/h3-8H,1-2H3,(H,10,11)/b4-3-,6-5-,8-7+
InChIKeyRULNKTUTUHTFIT-YUHUOFHPSA-N
XLogP2.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]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-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]ethanethioamide?
The IUPAC name of N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]ethanethioamide (CID 142891784) is N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]ethanethioamide.
What is the SMILES notation for N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]ethanethioamide?
The canonical SMILES for N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]ethanethioamide is C/C=C\C=C/C=C/NC(C)=S.
What is the InChIKey of N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]ethanethioamide?
The InChIKey is RULNKTUTUHTFIT-YUHUOFHPSA-N. The full InChI is InChI=1S/C9H13NS/c1-3-4-5-6-7-8-10-9(2)11/h3-8H,1-2H3,(H,10,11)/b4-3-,6-5-,8-7+.
What are the key properties of N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]ethanethioamide?
N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]ethanethioamide has a molecular weight of 167.28 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]ethanethioamide is sourced from PubChem (CID 142891784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).