(4-ethylcyclohepta-1,3,5,6-tetraen-1-yl) N-[(Z)-prop-1-enyl]ethanimidothioate

C14H17NS — CID 142206857

IUPAC(4-ethylcyclohepta-1,3,5,6-tetraen-1-yl) N-[(Z)-prop-1-enyl]ethanimidothioate
SMILESC/C=C\N=C(/C)SC1=CC=C(CC)C=C=C1
InChIInChI=1S/C14H17NS/c1-4-11-15-12(3)16-14-8-6-7-13(5-2)9-10-14/h4,7-11H,5H2,1-3H3/b11-4-,15-12+
InChIKeyQEMQTMNWWGXSOQ-RSKDGHDKSA-N
MW231.36 g/mol
LogP4.62
Rot. Bonds3

About (4-ethylcyclohepta-1,3,5,6-tetraen-1-yl) N-[(Z)-prop-1-enyl]ethanimidothioate

(4-ethylcyclohepta-1,3,5,6-tetraen-1-yl) N-[(Z)-prop-1-enyl]ethanimidothioate (PubChem CID 142206857) has the molecular formula C14H17NS and a molecular weight of 231.36 g/mol. Its IUPAC name is (4-ethylcyclohepta-1,3,5,6-tetraen-1-yl) N-[(Z)-prop-1-enyl]ethanimidothioate.

Molecular Properties

Compound Name(4-ethylcyclohepta-1,3,5,6-tetraen-1-yl) N-[(Z)-prop-1-enyl]ethanimidothioate
PubChem CID142206857
Molecular FormulaC14H17NS
Molecular Weight231.36 g/mol
Exact Mass231.11
IUPAC Name(4-ethylcyclohepta-1,3,5,6-tetraen-1-yl) N-[(Z)-prop-1-enyl]ethanimidothioate
SMILESC/C=C\N=C(/C)SC1=CC=C(CC)C=C=C1
InChIInChI=1S/C14H17NS/c1-4-11-15-12(3)16-14-8-6-7-13(5-2)9-10-14/h4,7-11H,5H2,1-3H3/b11-4-,15-12+
InChIKeyQEMQTMNWWGXSOQ-RSKDGHDKSA-N
XLogP4.62
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 54.62
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'}

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Related Compounds

5-cyclohepta-1,3,5-trien-1-yl-2-methylsulfanyl-3H-azepine
CID 91581087
ethane;(3Z)-N-ethenyl-3-ethylidene-5-methylthiophen-2-imine
CID 142981534
(3E)-N-[(E)-but-1-enyl]-4,5-dimethyl-3-pentan-2-ylidenethiophen-2-imine
CID 154967455
N-[(1E,3E,5E)-2,3-bis(ethenyl)-6-prop-1-en-2-ylsulfanylhepta-1,3,5-trienyl]propan-2-imine
CID 156099525
N-[(1Z)-3-[(3Z,5Z)-octa-1,3,5-trien-2-yl]sulfanylbuta-1,3-dienyl]ethanimine
CID 167138529
N-[(1Z,3E)-2-(cyclohepta-1,3,5,6-tetraen-1-ylsulfanylmethyl)-3-ethenyl-7-methyl-5-methylideneocta-1,3,6-trienyl]ethanimine
CID 167219589
[(2E)-2-ethylidenehepta-4,6-dienyl] N-ethylethanimidothioate
CID 143082622
5-[(Z)-but-2-enyl]-7-methylsulfanyl-4H-azepine
CID 143115900
(3Z)-N-[(E)-but-1-enyl]-3-ethylidene-4,5-dimethylthiophen-2-imine
CID 153628911

Frequently Asked Questions

What is the IUPAC name of (4-ethylcyclohepta-1,3,5,6-tetraen-1-yl) N-[(Z)-prop-1-enyl]ethanimidothioate?
The IUPAC name of (4-ethylcyclohepta-1,3,5,6-tetraen-1-yl) N-[(Z)-prop-1-enyl]ethanimidothioate (CID 142206857) is (4-ethylcyclohepta-1,3,5,6-tetraen-1-yl) N-[(Z)-prop-1-enyl]ethanimidothioate.
What is the SMILES notation for (4-ethylcyclohepta-1,3,5,6-tetraen-1-yl) N-[(Z)-prop-1-enyl]ethanimidothioate?
The canonical SMILES for (4-ethylcyclohepta-1,3,5,6-tetraen-1-yl) N-[(Z)-prop-1-enyl]ethanimidothioate is C/C=C\N=C(/C)SC1=CC=C(CC)C=C=C1.
What is the InChIKey of (4-ethylcyclohepta-1,3,5,6-tetraen-1-yl) N-[(Z)-prop-1-enyl]ethanimidothioate?
The InChIKey is QEMQTMNWWGXSOQ-RSKDGHDKSA-N. The full InChI is InChI=1S/C14H17NS/c1-4-11-15-12(3)16-14-8-6-7-13(5-2)9-10-14/h4,7-11H,5H2,1-3H3/b11-4-,15-12+.
What are the key properties of (4-ethylcyclohepta-1,3,5,6-tetraen-1-yl) N-[(Z)-prop-1-enyl]ethanimidothioate?
(4-ethylcyclohepta-1,3,5,6-tetraen-1-yl) N-[(Z)-prop-1-enyl]ethanimidothioate has a molecular weight of 231.36 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylcyclohepta-1,3,5,6-tetraen-1-yl) N-[(Z)-prop-1-enyl]ethanimidothioate is sourced from PubChem (CID 142206857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).