ethyl N-[(1Z)-2-ethylbuta-1,3-dienyl]propanimidothioate

C11H19NS — CID 163880216

IUPACethyl N-[(1Z)-2-ethylbuta-1,3-dienyl]propanimidothioate
SMILESC=C/C(=C\N=C(/CC)SCC)CC
InChIInChI=1S/C11H19NS/c1-5-10(6-2)9-12-11(7-3)13-8-4/h5,9H,1,6-8H2,2-4H3/b10-9+,12-11+
InChIKeyPSNIJBGVWVKIHG-HULFFUFUSA-N
MW197.35 g/mol
LogP4.03
Rot. Bonds5

About ethyl N-[(1Z)-2-ethylbuta-1,3-dienyl]propanimidothioate

ethyl N-[(1Z)-2-ethylbuta-1,3-dienyl]propanimidothioate (PubChem CID 163880216) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is ethyl N-[(1Z)-2-ethylbuta-1,3-dienyl]propanimidothioate.

Molecular Properties

Compound Nameethyl N-[(1Z)-2-ethylbuta-1,3-dienyl]propanimidothioate
PubChem CID163880216
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Nameethyl N-[(1Z)-2-ethylbuta-1,3-dienyl]propanimidothioate
SMILESC=C/C(=C\N=C(/CC)SCC)CC
InChIInChI=1S/C11H19NS/c1-5-10(6-2)9-12-11(7-3)13-8-4/h5,9H,1,6-8H2,2-4H3/b10-9+,12-11+
InChIKeyPSNIJBGVWVKIHG-HULFFUFUSA-N
XLogP4.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl N-[(1Z)-2-ethylbuta-1,3-dienyl]propanimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Propylsulfanyl-3,4-dihydropyridine
CID 91276382
2,5-diethyl-6H-1,3-thiazine
CID 123431282
methyl N-(2-ethenyl-4-methylpenta-1,4-dienyl)ethanimidothioate
CID 123450376
ethyl 2-methyl-N-(2-methylprop-1-enyl)propanimidothioate
CID 123835011
pent-4-en-2-yl N-ethylethanimidothioate
CID 126621407
methyl N-(2-ethylbut-1-enyl)propanimidothioate
CID 130256859
pent-4-enyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate
CID 130382663
2-methylidenebut-3-enyl N-propylethanimidothioate
CID 132001882
(4Z)-2,5-dimethyl-7,8-dihydro-6H-1,3-thiazocine
CID 142913826
methyl N-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]ethanimidothioate
CID 144442420
methyl N-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidothioate
CID 147976212
6-methyl-2-propan-2-yl-6H-1,3-thiazine
CID 155154829

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1Z)-2-ethylbuta-1,3-dienyl]propanimidothioate?
The IUPAC name of ethyl N-[(1Z)-2-ethylbuta-1,3-dienyl]propanimidothioate (CID 163880216) is ethyl N-[(1Z)-2-ethylbuta-1,3-dienyl]propanimidothioate.
What is the SMILES notation for ethyl N-[(1Z)-2-ethylbuta-1,3-dienyl]propanimidothioate?
The canonical SMILES for ethyl N-[(1Z)-2-ethylbuta-1,3-dienyl]propanimidothioate is C=C/C(=C\N=C(/CC)SCC)CC.
What is the InChIKey of ethyl N-[(1Z)-2-ethylbuta-1,3-dienyl]propanimidothioate?
The InChIKey is PSNIJBGVWVKIHG-HULFFUFUSA-N. The full InChI is InChI=1S/C11H19NS/c1-5-10(6-2)9-12-11(7-3)13-8-4/h5,9H,1,6-8H2,2-4H3/b10-9+,12-11+.
What are the key properties of ethyl N-[(1Z)-2-ethylbuta-1,3-dienyl]propanimidothioate?
ethyl N-[(1Z)-2-ethylbuta-1,3-dienyl]propanimidothioate has a molecular weight of 197.35 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1Z)-2-ethylbuta-1,3-dienyl]propanimidothioate is sourced from PubChem (CID 163880216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).