N-[(3E)-3-[(1Z)-buta-1,3-dienyl]octa-1,3-dien-2-yl]ethanethioamide

C14H21NS — CID 143003624

IUPACN-[(3E)-3-[(1Z)-buta-1,3-dienyl]octa-1,3-dien-2-yl]ethanethioamide
SMILESC=C/C=C\C(=C/CCCC)C(=C)NC(C)=S
InChIInChI=1S/C14H21NS/c1-5-7-9-11-14(10-8-6-2)12(3)15-13(4)16/h6,8,10-11H,2-3,5,7,9H2,1,4H3,(H,15,16)/b10-8-,14-11+
InChIKeyWPDZLLMYNPZXBC-IMDQSJHYSA-N
MW235.40 g/mol
LogP4.30
Rot. Bonds7

About N-[(3E)-3-[(1Z)-buta-1,3-dienyl]octa-1,3-dien-2-yl]ethanethioamide

N-[(3E)-3-[(1Z)-buta-1,3-dienyl]octa-1,3-dien-2-yl]ethanethioamide (PubChem CID 143003624) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is N-[(3E)-3-[(1Z)-buta-1,3-dienyl]octa-1,3-dien-2-yl]ethanethioamide.

Molecular Properties

Compound NameN-[(3E)-3-[(1Z)-buta-1,3-dienyl]octa-1,3-dien-2-yl]ethanethioamide
PubChem CID143003624
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC NameN-[(3E)-3-[(1Z)-buta-1,3-dienyl]octa-1,3-dien-2-yl]ethanethioamide
SMILESC=C/C=C\C(=C/CCCC)C(=C)NC(C)=S
InChIInChI=1S/C14H21NS/c1-5-7-9-11-14(10-8-6-2)12(3)15-13(4)16/h6,8,10-11H,2-3,5,7,9H2,1,4H3,(H,15,16)/b10-8-,14-11+
InChIKeyWPDZLLMYNPZXBC-IMDQSJHYSA-N
XLogP4.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(3E)-3-[(1Z)-buta-1,3-dienyl]octa-1,3-dien-2-yl]ethanethioamide with MolForge

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Related Compounds

(3Z,5E)-5-methoxydeca-1,3,5-triene
CID 145391525
(3E,4Z)-3-ethylidene-N-prop-1-en-2-ylhepta-1,4,6-trien-2-amine
CID 170141332
(3Z)-2-butoxyhexa-1,3,5-triene
CID 142368588
hex-1-ene;2-methylbut-1-ene
CID 172686626
ethane;hex-1-ene;2-methylprop-1-ene;propane
CID 144528656
formic acid;(3Z)-5-methylidenenona-1,3-diene
CID 143779048
hexyl (2E,3Z)-2-prop-2-enylidenehexa-3,5-dienedithioate
CID 130427963
methane;(3Z)-5-methylidenedeca-1,3-diene
CID 142806939
(Z)-N-(methylideneamino)hept-2-en-2-amine
CID 134535297
bis((3E)-octa-1,3-diene);ruthenium
CID 173228817
buta-1,3-diene;(E)-2-methylhept-2-enoic acid
CID 87527009
N-[(Z)-hept-2-en-2-yl]-2-methylprop-2-en-1-imine
CID 167041258

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-3-[(1Z)-buta-1,3-dienyl]octa-1,3-dien-2-yl]ethanethioamide?
The IUPAC name of N-[(3E)-3-[(1Z)-buta-1,3-dienyl]octa-1,3-dien-2-yl]ethanethioamide (CID 143003624) is N-[(3E)-3-[(1Z)-buta-1,3-dienyl]octa-1,3-dien-2-yl]ethanethioamide.
What is the SMILES notation for N-[(3E)-3-[(1Z)-buta-1,3-dienyl]octa-1,3-dien-2-yl]ethanethioamide?
The canonical SMILES for N-[(3E)-3-[(1Z)-buta-1,3-dienyl]octa-1,3-dien-2-yl]ethanethioamide is C=C/C=C\C(=C/CCCC)C(=C)NC(C)=S.
What is the InChIKey of N-[(3E)-3-[(1Z)-buta-1,3-dienyl]octa-1,3-dien-2-yl]ethanethioamide?
The InChIKey is WPDZLLMYNPZXBC-IMDQSJHYSA-N. The full InChI is InChI=1S/C14H21NS/c1-5-7-9-11-14(10-8-6-2)12(3)15-13(4)16/h6,8,10-11H,2-3,5,7,9H2,1,4H3,(H,15,16)/b10-8-,14-11+.
What are the key properties of N-[(3E)-3-[(1Z)-buta-1,3-dienyl]octa-1,3-dien-2-yl]ethanethioamide?
N-[(3E)-3-[(1Z)-buta-1,3-dienyl]octa-1,3-dien-2-yl]ethanethioamide has a molecular weight of 235.40 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-[(1Z)-buta-1,3-dienyl]octa-1,3-dien-2-yl]ethanethioamide is sourced from PubChem (CID 143003624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).