4-hepta-1,3,5-trien-3-yl-1,1-dimethyl-1,3-thiazole

C12H17NS — CID 123183735

IUPAC4-hepta-1,3,5-trien-3-yl-1,1-dimethyl-1,3-thiazole
SMILESC=CC(=CC=CC)C1=CS(C)(C)C=N1
InChIInChI=1S/C12H17NS/c1-5-7-8-11(6-2)12-9-14(3,4)10-13-12/h5-10H,2H2,1,3-4H3
InChIKeySUQKYMQQSBLRHY-UHFFFAOYSA-N
MW207.34 g/mol
LogP3.62
Rot. Bonds3

About 4-hepta-1,3,5-trien-3-yl-1,1-dimethyl-1,3-thiazole

4-hepta-1,3,5-trien-3-yl-1,1-dimethyl-1,3-thiazole (PubChem CID 123183735) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 4-hepta-1,3,5-trien-3-yl-1,1-dimethyl-1,3-thiazole.

Molecular Properties

Compound Name4-hepta-1,3,5-trien-3-yl-1,1-dimethyl-1,3-thiazole
PubChem CID123183735
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name4-hepta-1,3,5-trien-3-yl-1,1-dimethyl-1,3-thiazole
SMILESC=CC(=CC=CC)C1=CS(C)(C)C=N1
InChIInChI=1S/C12H17NS/c1-5-7-8-11(6-2)12-9-14(3,4)10-13-12/h5-10H,2H2,1,3-4H3
InChIKeySUQKYMQQSBLRHY-UHFFFAOYSA-N
XLogP3.62
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5Z,7Z)-7-methyl-4-methylidene-9H-1,3-thiazonine
CID 89832477
(5Z,7Z)-6,7-dimethyl-4-methylidene-9H-1,3-thiazonine
CID 89891585
methyl N-(3-methylocta-1,3,5-trien-2-yl)methanimidothioate
CID 123168665
4-But-2-enylidene-5-methyl-1,3-thiazole
CID 123875180
4-Ethylidene-5-(2-methylprop-2-enylidene)-1,3-thiazole
CID 124006924
4-(3-Methylbut-2-enylidene)-5-methylidene-1,3-thiazole
CID 124009275
(1Z,3E,5Z,6Z)-5-ethylidene-2-methyl-7-(methylideneamino)octa-1,3,6-triene-1-thiol
CID 129041776
(4E)-4-[(Z)-2-methylbut-2-enylidene]-5-methylidene-1,3-thiazole
CID 141864711
6-methyl-8aH-cyclohepta[d][1,3]thiazole
CID 141971961
ethane;(4E)-4-(3-methylbut-2-enylidene)-5-methylidene-1,3-thiazole
CID 143026456
(4E,5E)-5-[(Z)-but-2-enylidene]-4-prop-2-enylidene-1,3-thiazole;ethane
CID 143197379
ethane;(1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol
CID 143237245

Frequently Asked Questions

What is the IUPAC name of 4-hepta-1,3,5-trien-3-yl-1,1-dimethyl-1,3-thiazole?
The IUPAC name of 4-hepta-1,3,5-trien-3-yl-1,1-dimethyl-1,3-thiazole (CID 123183735) is 4-hepta-1,3,5-trien-3-yl-1,1-dimethyl-1,3-thiazole.
What is the SMILES notation for 4-hepta-1,3,5-trien-3-yl-1,1-dimethyl-1,3-thiazole?
The canonical SMILES for 4-hepta-1,3,5-trien-3-yl-1,1-dimethyl-1,3-thiazole is C=CC(=CC=CC)C1=CS(C)(C)C=N1.
What is the InChIKey of 4-hepta-1,3,5-trien-3-yl-1,1-dimethyl-1,3-thiazole?
The InChIKey is SUQKYMQQSBLRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-5-7-8-11(6-2)12-9-14(3,4)10-13-12/h5-10H,2H2,1,3-4H3.
What are the key properties of 4-hepta-1,3,5-trien-3-yl-1,1-dimethyl-1,3-thiazole?
4-hepta-1,3,5-trien-3-yl-1,1-dimethyl-1,3-thiazole has a molecular weight of 207.34 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hepta-1,3,5-trien-3-yl-1,1-dimethyl-1,3-thiazole is sourced from PubChem (CID 123183735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).