2-ethylpent-3-enyl N-(2-ethenylbut-2-enyl)methanimidothioate

C14H23NS — CID 123514781

IUPAC2-ethylpent-3-enyl N-(2-ethenylbut-2-enyl)methanimidothioate
SMILESC=CC(=CC)C/N=C/SCC(C=CC)CC
InChIInChI=1S/C14H23NS/c1-5-9-14(8-4)11-16-12-15-10-13(6-2)7-3/h5-7,9,12,14H,2,8,10-11H2,1,3-4H3/b9-5?,13-7?,15-12+
InChIKeyDKZIHRJVWCNEOU-GTFUWAHWSA-N
MW237.41 g/mol
LogP4.48
Rot. Bonds8

About 2-ethylpent-3-enyl N-(2-ethenylbut-2-enyl)methanimidothioate

2-ethylpent-3-enyl N-(2-ethenylbut-2-enyl)methanimidothioate (PubChem CID 123514781) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is 2-ethylpent-3-enyl N-(2-ethenylbut-2-enyl)methanimidothioate.

Molecular Properties

Compound Name2-ethylpent-3-enyl N-(2-ethenylbut-2-enyl)methanimidothioate
PubChem CID123514781
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC Name2-ethylpent-3-enyl N-(2-ethenylbut-2-enyl)methanimidothioate
SMILESC=CC(=CC)C/N=C/SCC(C=CC)CC
InChIInChI=1S/C14H23NS/c1-5-9-14(8-4)11-16-12-15-10-13(6-2)7-3/h5-7,9,12,14H,2,8,10-11H2,1,3-4H3/b9-5?,13-7?,15-12+
InChIKeyDKZIHRJVWCNEOU-GTFUWAHWSA-N
XLogP4.48
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 54.48
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-ethylpent-3-enyl N-(2-ethenylbut-2-enyl)methanimidothioate 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

6-Propan-2-yl-3a,7a-dihydro-1,3-benzothiazole
CID 59529715
4-(2-Methylhex-4-en-3-ylidene)-5-propan-2-ylidene-1,3-thiazole
CID 91027427
5-Propan-2-yl-3a,7a-dihydro-1,3-benzothiazole
CID 122629330
(5E,7Z)-6-tert-butyl-9-ethyl-4,9-dihydro-1,3-thiazonine
CID 130400153
(5Z,7Z)-9-ethyl-6-propan-2-yl-4,9-dihydro-1,3-thiazonine
CID 139435535
ethane;ethene;[(3Z)-6-methylhepta-3,5-dienyl] N-methylmethanimidothioate
CID 143483188
cyclohexa-1,5-dien-1-ylmethyl N-methylmethanimidothioate;ethane
CID 145555072
methyl N-[1-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]ethyl]methanimidothioate
CID 155183658
4-ethenyl-5-[(1Z)-2-methylbuta-1,3-dienyl]-4,5-dihydro-1,3-thiazole
CID 156051500
(5E,7Z)-6-tert-butyl-4-ethyl-4,9-dihydro-1,3-thiazonine
CID 156181072
3a,7a-Dihydro-1,3-benzothiazole;2-methylpropane
CID 157202860
N-[(3Z,5Z)-6-ethylsulfanyl-7-methylnona-1,3,5-trien-5-yl]methanimine
CID 167245828

Frequently Asked Questions

What is the IUPAC name of 2-ethylpent-3-enyl N-(2-ethenylbut-2-enyl)methanimidothioate?
The IUPAC name of 2-ethylpent-3-enyl N-(2-ethenylbut-2-enyl)methanimidothioate (CID 123514781) is 2-ethylpent-3-enyl N-(2-ethenylbut-2-enyl)methanimidothioate.
What is the SMILES notation for 2-ethylpent-3-enyl N-(2-ethenylbut-2-enyl)methanimidothioate?
The canonical SMILES for 2-ethylpent-3-enyl N-(2-ethenylbut-2-enyl)methanimidothioate is C=CC(=CC)C/N=C/SCC(C=CC)CC.
What is the InChIKey of 2-ethylpent-3-enyl N-(2-ethenylbut-2-enyl)methanimidothioate?
The InChIKey is DKZIHRJVWCNEOU-GTFUWAHWSA-N. The full InChI is InChI=1S/C14H23NS/c1-5-9-14(8-4)11-16-12-15-10-13(6-2)7-3/h5-7,9,12,14H,2,8,10-11H2,1,3-4H3/b9-5?,13-7?,15-12+.
What are the key properties of 2-ethylpent-3-enyl N-(2-ethenylbut-2-enyl)methanimidothioate?
2-ethylpent-3-enyl N-(2-ethenylbut-2-enyl)methanimidothioate has a molecular weight of 237.41 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylpent-3-enyl N-(2-ethenylbut-2-enyl)methanimidothioate is sourced from PubChem (CID 123514781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).