4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-dihydroimidazole-2-thione

C10H12N2S — CID 142921704

IUPAC4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-dihydroimidazole-2-thione
SMILESC=C/C=C(\C=C/C)c1c[nH]c(=S)[nH]1
InChIInChI=1S/C10H12N2S/c1-3-5-8(6-4-2)9-7-11-10(13)12-9/h3-7H,1H2,2H3,(H2,11,12,13)/b6-4-,8-5+
InChIKeyJGQRCZMWZDHLRT-QXMOYCCXSA-N
MW192.29 g/mol
LogP3.22
Rot. Bonds3

About 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-dihydroimidazole-2-thione

4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-dihydroimidazole-2-thione (PubChem CID 142921704) has the molecular formula C10H12N2S and a molecular weight of 192.29 g/mol. Its IUPAC name is 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-dihydroimidazole-2-thione
PubChem CID142921704
Molecular FormulaC10H12N2S
Molecular Weight192.29 g/mol
Exact Mass192.07
IUPAC Name4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-dihydroimidazole-2-thione
SMILESC=C/C=C(\C=C/C)c1c[nH]c(=S)[nH]1
InChIInChI=1S/C10H12N2S/c1-3-5-8(6-4-2)9-7-11-10(13)12-9/h3-7H,1H2,2H3,(H2,11,12,13)/b6-4-,8-5+
InChIKeyJGQRCZMWZDHLRT-QXMOYCCXSA-N
XLogP3.22
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.29
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(3E,5E)-4,6-difluoro-5-methylocta-3,5,7-trienyl]-1H-imidazole-2-thione
CID 154518722
4-[(3Z,5Z)-3-fluoroocta-1,3,5,7-tetraen-4-yl]-2,3-dihydro-1H-imidazole
CID 174192470
N-methyl-N'-(4-methylene-1,5-cyclohexadien-1-yl)thiourea
CID 7315541
1-ethyl-2H-imidazo[1,5-a]pyridine-3-thione
CID 24966797
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
1-prop-2-enyl-2H-imidazo[1,5-a]pyridine-3-thione
CID 24967146
4-(4-Methylcyclohexa-1,5-dien-1-yl)-1,3-dihydroimidazole-2-thione
CID 89219002
4-[(2Z)-2-(2-methylprop-1-enyl)penta-2,4-dienyl]-1,3-dihydroimidazole-2-thione
CID 89317928
1-Methyl-3-(2-methylidenepent-3-enyl)thiourea
CID 123490363
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

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-dihydroimidazole-2-thione (CID 142921704) is 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-dihydroimidazole-2-thione is C=C/C=C(\C=C/C)c1c[nH]c(=S)[nH]1.
What is the InChIKey of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-dihydroimidazole-2-thione?
The InChIKey is JGQRCZMWZDHLRT-QXMOYCCXSA-N. The full InChI is InChI=1S/C10H12N2S/c1-3-5-8(6-4-2)9-7-11-10(13)12-9/h3-7H,1H2,2H3,(H2,11,12,13)/b6-4-,8-5+.
What are the key properties of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-dihydroimidazole-2-thione?
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-dihydroimidazole-2-thione has a molecular weight of 192.29 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 142921704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).