(2E)-N-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienethioamide

C9H13NS — CID 143634493

IUPAC(2E)-N-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienethioamide
SMILESC=C/C=C(\C=C/C)C(=S)NC
InChIInChI=1S/C9H13NS/c1-4-6-8(7-5-2)9(11)10-3/h4-7H,1H2,2-3H3,(H,10,11)/b7-5-,8-6+
InChIKeyWLNBJIFRDIORKI-CGXWXWIYSA-N
MW167.28 g/mol
LogP2.22
Rot. Bonds3

About (2E)-N-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienethioamide

(2E)-N-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienethioamide (PubChem CID 143634493) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is (2E)-N-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienethioamide.

Molecular Properties

Compound Name(2E)-N-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienethioamide
PubChem CID143634493
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name(2E)-N-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienethioamide
SMILESC=C/C=C(\C=C/C)C(=S)NC
InChIInChI=1S/C9H13NS/c1-4-6-8(7-5-2)9(11)10-3/h4-7H,1H2,2-3H3,(H,10,11)/b7-5-,8-6+
InChIKeyWLNBJIFRDIORKI-CGXWXWIYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,5-Dimethyl-1,2-dihydropyridine-2-thione
CID 18731626
3-ethyl-5-methyl-1H-pyridine-2-thione
CID 20083037
5-ethyl-3-methyl-1H-pyridine-2-thione
CID 20083043
3,5-diethyl-1H-pyridine-2-thione
CID 20083047
3-ethyl-1H-pyridine-2-thione
CID 20083056
3-ethyl-4-methyl-1H-pyridine-2-thione
CID 20083063
4-ethyl-3-methyl-1H-pyridine-2-thione
CID 20083065
N-(3-methylhepta-3,5-dien-2-yl)methanethioamide
CID 90953180
3-[(Z)-but-2-en-2-yl]-1H-pyridine-2-thione
CID 117616994
3-(2-methylprop-1-enyl)-1H-pyridine-2-thione
CID 122488046
(1Z,3E)-2-methyl-5-(methylaminomethyl)hexa-1,3,5-triene-1-thiol
CID 122643297
1-Methyl-3-(2-methylidenepent-3-enyl)thiourea
CID 123490363

Frequently Asked Questions

What is the IUPAC name of (2E)-N-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienethioamide?
The IUPAC name of (2E)-N-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienethioamide (CID 143634493) is (2E)-N-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienethioamide.
What is the SMILES notation for (2E)-N-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienethioamide?
The canonical SMILES for (2E)-N-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienethioamide is C=C/C=C(\C=C/C)C(=S)NC.
What is the InChIKey of (2E)-N-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienethioamide?
The InChIKey is WLNBJIFRDIORKI-CGXWXWIYSA-N. The full InChI is InChI=1S/C9H13NS/c1-4-6-8(7-5-2)9(11)10-3/h4-7H,1H2,2-3H3,(H,10,11)/b7-5-,8-6+.
What are the key properties of (2E)-N-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienethioamide?
(2E)-N-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienethioamide has a molecular weight of 167.28 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienethioamide is sourced from PubChem (CID 143634493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).