3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione;chloromethane;ethane

C20H29ClN2S — CID 163368827

IUPAC3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione;chloromethane;ethane
SMILESC=C/C=C\C(=C/C)c1cn(C(/C=C\C=C)=C/C)c(=S)[nH]1.CC.CCl
InChIInChI=1S/C17H20N2S.C2H6.CH3Cl/c1-5-9-11-14(7-3)16-13-19(17(20)18-16)15(8-4)12-10-6-2;2*1-2/h5-13H,1-2H2,3-4H3,(H,18,20);1-2H3;1H3/b11-9-,12-10-,14-7+,15-8+;;
InChIKeyMJJRKTGDFZXHMF-MVCYOFFTSA-N
MW364.99 g/mol
LogP7.18
Rot. Bonds6

About 3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione;chloromethane;ethane

3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione;chloromethane;ethane (PubChem CID 163368827) has the molecular formula C20H29ClN2S and a molecular weight of 364.99 g/mol. Its IUPAC name is 3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione;chloromethane;ethane.

Molecular Properties

Compound Name3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione;chloromethane;ethane
PubChem CID163368827
Molecular FormulaC20H29ClN2S
Molecular Weight364.99 g/mol
Exact Mass364.17
IUPAC Name3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione;chloromethane;ethane
SMILESC=C/C=C\C(=C/C)c1cn(C(/C=C\C=C)=C/C)c(=S)[nH]1.CC.CCl
InChIInChI=1S/C17H20N2S.C2H6.CH3Cl/c1-5-9-11-14(7-3)16-13-19(17(20)18-16)15(8-4)12-10-6-2;2*1-2/h5-13H,1-2H2,3-4H3,(H,18,20);1-2H3;1H3/b11-9-,12-10-,14-7+,15-8+;;
InChIKeyMJJRKTGDFZXHMF-MVCYOFFTSA-N
XLogP7.18
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.99
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-2H-imidazo[1,5-a]pyridine-3-thione
CID 24967145
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-dihydroimidazole-2-thione
CID 142921704
5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-propan-2-yl-1H-imidazole-2-thione
CID 143721268
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2H-imidazo[1,5-a]pyridine-3-thione
CID 143721282
5-[(1Z)-3,3-dimethylpenta-1,4-dienyl]-3-ethenyl-4-methyl-1H-imidazole-2-thione
CID 144782363
3-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-1,1-dipropylthiourea
CID 155053625
(5Z)-3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4,7-dihydro-1H-cycloocta[d]imidazole-2-thione
CID 173697337
3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione
CID 163368828

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione;chloromethane;ethane?
The IUPAC name of 3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione;chloromethane;ethane (CID 163368827) is 3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione;chloromethane;ethane.
What is the SMILES notation for 3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione;chloromethane;ethane?
The canonical SMILES for 3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione;chloromethane;ethane is C=C/C=C\C(=C/C)c1cn(C(/C=C\C=C)=C/C)c(=S)[nH]1.CC.CCl.
What is the InChIKey of 3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione;chloromethane;ethane?
The InChIKey is MJJRKTGDFZXHMF-MVCYOFFTSA-N. The full InChI is InChI=1S/C17H20N2S.C2H6.CH3Cl/c1-5-9-11-14(7-3)16-13-19(17(20)18-16)15(8-4)12-10-6-2;2*1-2/h5-13H,1-2H2,3-4H3,(H,18,20);1-2H3;1H3/b11-9-,12-10-,14-7+,15-8+;;.
What are the key properties of 3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione;chloromethane;ethane?
3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione;chloromethane;ethane has a molecular weight of 364.99 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione;chloromethane;ethane is sourced from PubChem (CID 163368827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).