(6E)-N-ethyl-6-(3-propan-2-ylsulfanylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine

C15H21NS — CID 139572395

IUPAC(6E)-N-ethyl-6-(3-propan-2-ylsulfanylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine
SMILESC=C(SC(C)C)/C(C)=C1\C=CC=C\C1=N/CC
InChIInChI=1S/C15H21NS/c1-6-16-15-10-8-7-9-14(15)12(4)13(5)17-11(2)3/h7-11H,5-6H2,1-4H3/b14-12+,16-15+
InChIKeyWOUDRIASUHBDSO-QUUOAJEZSA-N
MW247.41 g/mol
LogP4.55
Rot. Bonds4

About (6E)-N-ethyl-6-(3-propan-2-ylsulfanylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine

(6E)-N-ethyl-6-(3-propan-2-ylsulfanylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine (PubChem CID 139572395) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is (6E)-N-ethyl-6-(3-propan-2-ylsulfanylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name(6E)-N-ethyl-6-(3-propan-2-ylsulfanylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine
PubChem CID139572395
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name(6E)-N-ethyl-6-(3-propan-2-ylsulfanylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine
SMILESC=C(SC(C)C)/C(C)=C1\C=CC=C\C1=N/CC
InChIInChI=1S/C15H21NS/c1-6-16-15-10-8-7-9-14(15)12(4)13(5)17-11(2)3/h7-11H,5-6H2,1-4H3/b14-12+,16-15+
InChIKeyWOUDRIASUHBDSO-QUUOAJEZSA-N
XLogP4.55
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-Octadienyl)-4,5-dimethyl-3-thiazoline, cis
CID 91750856
2-(1,3-Octadienyl)-4,5-dimethyl-3-thiazoline, trans
CID 91750857
3,4-dihydro-2H-2,5-benzothiazepine hydrobromide
CID 19810499
2,3-Dihydro-4,1-benzothiazepine
CID 19810500
2,3,4,6-Tetrahydro-1,5-benzothiazepine
CID 69958314
4H-5,1-benzothiazocine
CID 70557698
2-methyl-5-propylsulfanyl-2H-benzimidazole
CID 70618141
6-(3-Methylsulfanylpropyl)-2,3-dihydropyridine
CID 89244056
(4Z,5E)-4-ethylidene-5-prop-2-enylidene-6-prop-2-enylsulfanyl-2,3-dihydropyridine
CID 89510178
(Z)-3-N-methyl-4-methylidene-2-N-[(Z)-2-methylidene-3-methylsulfanylpent-3-enyl]hept-5-ene-2,3-diimine
CID 117829412
(6E)-5-butan-2-yl-6-but-2-enylidene-2,3-dihydro-1,4-thiazine
CID 123212945
N-methyl-1-methylsulfanylhepta-4,6-dien-3-imine
CID 123333106

Frequently Asked Questions

What is the IUPAC name of (6E)-N-ethyl-6-(3-propan-2-ylsulfanylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine?
The IUPAC name of (6E)-N-ethyl-6-(3-propan-2-ylsulfanylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine (CID 139572395) is (6E)-N-ethyl-6-(3-propan-2-ylsulfanylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine.
What is the SMILES notation for (6E)-N-ethyl-6-(3-propan-2-ylsulfanylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine?
The canonical SMILES for (6E)-N-ethyl-6-(3-propan-2-ylsulfanylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine is C=C(SC(C)C)/C(C)=C1\C=CC=C\C1=N/CC.
What is the InChIKey of (6E)-N-ethyl-6-(3-propan-2-ylsulfanylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine?
The InChIKey is WOUDRIASUHBDSO-QUUOAJEZSA-N. The full InChI is InChI=1S/C15H21NS/c1-6-16-15-10-8-7-9-14(15)12(4)13(5)17-11(2)3/h7-11H,5-6H2,1-4H3/b14-12+,16-15+.
What are the key properties of (6E)-N-ethyl-6-(3-propan-2-ylsulfanylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine?
(6E)-N-ethyl-6-(3-propan-2-ylsulfanylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine has a molecular weight of 247.41 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-N-ethyl-6-(3-propan-2-ylsulfanylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 139572395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).