(2E)-N-ethyl-3-(4-methylcyclohex-2-en-1-yl)sulfanylpenta-2,4-dien-1-imine;propane

C17H29NS — CID 143703437

IUPAC(2E)-N-ethyl-3-(4-methylcyclohex-2-en-1-yl)sulfanylpenta-2,4-dien-1-imine;propane
SMILESC=C/C(=C\C=N\CC)SC1C=CC(C)CC1.CCC
InChIInChI=1S/C14H21NS.C3H8/c1-4-13(10-11-15-5-2)16-14-8-6-12(3)7-9-14;1-3-2/h4,6,8,10-12,14H,1,5,7,9H2,2-3H3;3H2,1-2H3/b13-10+,15-11+;
InChIKeyVRYPNOWURHTBGL-GRTWUSEASA-N
MW279.49 g/mol
LogP5.65
Rot. Bonds5

About (2E)-N-ethyl-3-(4-methylcyclohex-2-en-1-yl)sulfanylpenta-2,4-dien-1-imine;propane

(2E)-N-ethyl-3-(4-methylcyclohex-2-en-1-yl)sulfanylpenta-2,4-dien-1-imine;propane (PubChem CID 143703437) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is (2E)-N-ethyl-3-(4-methylcyclohex-2-en-1-yl)sulfanylpenta-2,4-dien-1-imine;propane.

Molecular Properties

Compound Name(2E)-N-ethyl-3-(4-methylcyclohex-2-en-1-yl)sulfanylpenta-2,4-dien-1-imine;propane
PubChem CID143703437
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC Name(2E)-N-ethyl-3-(4-methylcyclohex-2-en-1-yl)sulfanylpenta-2,4-dien-1-imine;propane
SMILESC=C/C(=C\C=N\CC)SC1C=CC(C)CC1.CCC
InChIInChI=1S/C14H21NS.C3H8/c1-4-13(10-11-15-5-2)16-14-8-6-12(3)7-9-14;1-3-2/h4,6,8,10-12,14H,1,5,7,9H2,2-3H3;3H2,1-2H3/b13-10+,15-11+;
InChIKeyVRYPNOWURHTBGL-GRTWUSEASA-N
XLogP5.65
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.49
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

5-(Cyclohex-3-en-1-ylmethylsulfanyl)-3-methyl-2,3-dihydropyridine
CID 91092083
4-(12-Methyl-7-methylidene-2-thiabicyclo[6.5.0]trideca-1(13),4,5,9-tetraen-11-yl)-2,3-dihydropyridine
CID 123320728
(10E)-5-methyl-3,5,6,7-tetrahydro-2H-cycloocta[b][1,4]thiazine
CID 123951837
(Z,2Z,3Z)-3-(cyclopentylmethylidene)-2-ethylidene-4-methyl-N-(1-propylsulfanylethyl)pent-4-en-1-imine;ethene
CID 142933319
(2Z)-N-methyl-4-[(4E,6Z)-2-methylocta-4,6-dien-4-yl]sulfanylpenta-2,4-dien-1-imine
CID 169811677
5-[(2Z,4E,6Z)-5,6-dimethyl-7-(3-methylidene-4H-thiopyran-4-yl)-2-methylsulfanylhepta-2,4,6-trien-3-yl]-4-methylidene-3H-pyridine
CID 174109603
(1E,11Z)-2-methyl-3-thia-9-azabicyclo[10.4.0]hexadeca-1,9,11,13,15-pentaene
CID 141866964
(Z,2Z,3Z)-3-(cyclopentylmethylidene)-2-ethylidene-4-methyl-N-(1-propylsulfanylethyl)pent-4-en-1-imine
CID 142933320
(2E)-N-ethyl-3-(4-methylcyclohex-2-en-1-yl)sulfanylpenta-2,4-dien-1-imine
CID 143703438
(2Z,4E)-6-[(Z)-(2-ethylidene-4,5-dihydro-1-benzothiophen-3-ylidene)methyl]-N,5-dimethylhepta-2,4,6-trien-1-imine
CID 144984591

Frequently Asked Questions

What is the IUPAC name of (2E)-N-ethyl-3-(4-methylcyclohex-2-en-1-yl)sulfanylpenta-2,4-dien-1-imine;propane?
The IUPAC name of (2E)-N-ethyl-3-(4-methylcyclohex-2-en-1-yl)sulfanylpenta-2,4-dien-1-imine;propane (CID 143703437) is (2E)-N-ethyl-3-(4-methylcyclohex-2-en-1-yl)sulfanylpenta-2,4-dien-1-imine;propane.
What is the SMILES notation for (2E)-N-ethyl-3-(4-methylcyclohex-2-en-1-yl)sulfanylpenta-2,4-dien-1-imine;propane?
The canonical SMILES for (2E)-N-ethyl-3-(4-methylcyclohex-2-en-1-yl)sulfanylpenta-2,4-dien-1-imine;propane is C=C/C(=C\C=N\CC)SC1C=CC(C)CC1.CCC.
What is the InChIKey of (2E)-N-ethyl-3-(4-methylcyclohex-2-en-1-yl)sulfanylpenta-2,4-dien-1-imine;propane?
The InChIKey is VRYPNOWURHTBGL-GRTWUSEASA-N. The full InChI is InChI=1S/C14H21NS.C3H8/c1-4-13(10-11-15-5-2)16-14-8-6-12(3)7-9-14;1-3-2/h4,6,8,10-12,14H,1,5,7,9H2,2-3H3;3H2,1-2H3/b13-10+,15-11+;.
What are the key properties of (2E)-N-ethyl-3-(4-methylcyclohex-2-en-1-yl)sulfanylpenta-2,4-dien-1-imine;propane?
(2E)-N-ethyl-3-(4-methylcyclohex-2-en-1-yl)sulfanylpenta-2,4-dien-1-imine;propane has a molecular weight of 279.49 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-ethyl-3-(4-methylcyclohex-2-en-1-yl)sulfanylpenta-2,4-dien-1-imine;propane is sourced from PubChem (CID 143703437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).