5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-propan-2-yl-1H-imidazole-2-thione

C13H18N2S — CID 143721268

IUPAC5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-propan-2-yl-1H-imidazole-2-thione
SMILESC=C/C(=C\C=C/C)c1cn(C(C)C)c(=S)[nH]1
InChIInChI=1S/C13H18N2S/c1-5-7-8-11(6-2)12-9-15(10(3)4)13(16)14-12/h5-10H,2H2,1,3-4H3,(H,14,16)/b7-5-,11-8+
InChIKeyNYIQEFPFDRCBHU-UKJSTWFMSA-N
MW234.37 g/mol
LogP4.27
Rot. Bonds4

About 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-propan-2-yl-1H-imidazole-2-thione

5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-propan-2-yl-1H-imidazole-2-thione (PubChem CID 143721268) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-propan-2-yl-1H-imidazole-2-thione
PubChem CID143721268
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-propan-2-yl-1H-imidazole-2-thione
SMILESC=C/C(=C\C=C/C)c1cn(C(C)C)c(=S)[nH]1
InChIInChI=1S/C13H18N2S/c1-5-7-8-11(6-2)12-9-15(10(3)4)13(16)14-12/h5-10H,2H2,1,3-4H3,(H,14,16)/b7-5-,11-8+
InChIKeyNYIQEFPFDRCBHU-UKJSTWFMSA-N
XLogP4.27
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-propan-2-yl-2H-imidazo[1,5-a]pyridine-3-thione
CID 24966798
1-tert-butyl-2H-imidazo[1,5-a]pyridine-3-thione
CID 24967145
4-[(2Z)-2-(2-methylprop-1-enyl)penta-2,4-dienyl]-1,3-dihydroimidazole-2-thione
CID 89317928
5-[(1Z)-buta-1,3-dienyl]-3-methyl-1H-imidazole-2-thione
CID 118121042
5-buta-1,3-dien-2-yl-3-methyl-1H-imidazole-2-thione
CID 123854299
1-[(1E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexa-1,3,5-trienyl]-3-methylthiourea
CID 130413327
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-dihydroimidazole-2-thione
CID 142921704
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
6-[ethyl-[(2Z)-penta-2,4-dien-2-yl]amino]-3,4-dimethyl-1H-pyridine-2-thione
CID 144797875
3-[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]-1,1-dipropylthiourea
CID 155053625
3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione;chloromethane;ethane
CID 163368827

Frequently Asked Questions

What is the IUPAC name of 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-propan-2-yl-1H-imidazole-2-thione (CID 143721268) is 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-propan-2-yl-1H-imidazole-2-thione is C=C/C(=C\C=C/C)c1cn(C(C)C)c(=S)[nH]1.
What is the InChIKey of 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is NYIQEFPFDRCBHU-UKJSTWFMSA-N. The full InChI is InChI=1S/C13H18N2S/c1-5-7-8-11(6-2)12-9-15(10(3)4)13(16)14-12/h5-10H,2H2,1,3-4H3,(H,14,16)/b7-5-,11-8+.
What are the key properties of 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-propan-2-yl-1H-imidazole-2-thione?
5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 234.37 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 143721268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).