pent-4-enyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate

C11H17NS — CID 130382663

IUPACpent-4-enyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate
SMILESC=C/C=C\N=C(/C)SCCCC=C
InChIInChI=1S/C11H17NS/c1-4-6-8-10-13-11(3)12-9-7-5-2/h4-5,7,9H,1-2,6,8,10H2,3H3/b9-7-,12-11+
InChIKeyZPAHUGROYNGWIU-YKMQHTRUSA-N
MW195.33 g/mol
LogP3.80
Rot. Bonds6

About pent-4-enyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate

pent-4-enyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate (PubChem CID 130382663) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is pent-4-enyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate.

Molecular Properties

Compound Namepent-4-enyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate
PubChem CID130382663
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Namepent-4-enyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate
SMILESC=C/C=C\N=C(/C)SCCCC=C
InChIInChI=1S/C11H17NS/c1-4-6-8-10-13-11(3)12-9-7-5-2/h4-5,7,9H,1-2,6,8,10H2,3H3/b9-7-,12-11+
InChIKeyZPAHUGROYNGWIU-YKMQHTRUSA-N
XLogP3.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-Propylsulfanyl-3,4-dihydropyridine
CID 91276382
methyl N-(2-ethenyl-4-methylpenta-1,4-dienyl)ethanimidothioate
CID 123450376
pent-4-en-2-yl N-ethylethanimidothioate
CID 126621407
2-methylidenebut-3-enyl N-propylethanimidothioate
CID 132001882
2,6-dimethyl-6H-1,3-thiazine;ethane
CID 142292464
ethane;ethenyl (E)-N-ethenylhex-2-enimidothioate
CID 143891713
2-ethyl-6-methyl-6H-1,3-thiazine
CID 145473598
(Z)-N-ethenyl-1-(ethyl-methyl-methylsulfanyl-lambda4-sulfanyl)pent-3-en-1-imine
CID 146420053
6-methyl-2-propan-2-yl-6H-1,3-thiazine
CID 155154829
N-[(Z)-5-butan-2-ylsulfanylpent-1-enyl]methanimine
CID 156169069
ethyl N-[(1Z)-2-ethylbuta-1,3-dienyl]propanimidothioate
CID 163880216
2-Ethyl-6,7-dihydro-1,3-thiazepine
CID 167297651

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate?
The IUPAC name of pent-4-enyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate (CID 130382663) is pent-4-enyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate.
What is the SMILES notation for pent-4-enyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate?
The canonical SMILES for pent-4-enyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate is C=C/C=C\N=C(/C)SCCCC=C.
What is the InChIKey of pent-4-enyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate?
The InChIKey is ZPAHUGROYNGWIU-YKMQHTRUSA-N. The full InChI is InChI=1S/C11H17NS/c1-4-6-8-10-13-11(3)12-9-7-5-2/h4-5,7,9H,1-2,6,8,10H2,3H3/b9-7-,12-11+.
What are the key properties of pent-4-enyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate?
pent-4-enyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate has a molecular weight of 195.33 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate is sourced from PubChem (CID 130382663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).