4-[[(3Z,5Z,8Z)-3-ethyl-2,7-dihydroazonin-1-yl]methyl]-1,3-dihydroimidazole-2-thione

C14H19N3S — CID 143208345

IUPAC4-[[(3Z,5Z,8Z)-3-ethyl-2,7-dihydroazonin-1-yl]methyl]-1,3-dihydroimidazole-2-thione
SMILESCC/C1=C/C=C\C/C=C\N(Cc2c[nH]c(=S)[nH]2)C1
InChIInChI=1S/C14H19N3S/c1-2-12-7-5-3-4-6-8-17(10-12)11-13-9-15-14(18)16-13/h3,5-9H,2,4,10-11H2,1H3,(H2,15,16,18)/b5-3-,8-6-,12-7-
InChIKeyJTMGTROLFUXHOB-UABFUKHRSA-N
MW261.39 g/mol
LogP3.68
Rot. Bonds3

About 4-[[(3Z,5Z,8Z)-3-ethyl-2,7-dihydroazonin-1-yl]methyl]-1,3-dihydroimidazole-2-thione

4-[[(3Z,5Z,8Z)-3-ethyl-2,7-dihydroazonin-1-yl]methyl]-1,3-dihydroimidazole-2-thione (PubChem CID 143208345) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 4-[[(3Z,5Z,8Z)-3-ethyl-2,7-dihydroazonin-1-yl]methyl]-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-[[(3Z,5Z,8Z)-3-ethyl-2,7-dihydroazonin-1-yl]methyl]-1,3-dihydroimidazole-2-thione
PubChem CID143208345
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name4-[[(3Z,5Z,8Z)-3-ethyl-2,7-dihydroazonin-1-yl]methyl]-1,3-dihydroimidazole-2-thione
SMILESCC/C1=C/C=C\C/C=C\N(Cc2c[nH]c(=S)[nH]2)C1
InChIInChI=1S/C14H19N3S/c1-2-12-7-5-3-4-6-8-17(10-12)11-13-9-15-14(18)16-13/h3,5-9H,2,4,10-11H2,1H3,(H2,15,16,18)/b5-3-,8-6-,12-7-
InChIKeyJTMGTROLFUXHOB-UABFUKHRSA-N
XLogP3.68
TPSA34.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[[(3Z,5Z,8Z)-3-ethyl-2,7-dihydroazonin-1-yl]methyl]-1,3-dihydroimidazole-2-thione with MolForge

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Related Compounds

2-Thioxotetrahydro-1h-imidazo[4,5-b][1,8]naphthyridine
CID 163322973
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
3-methyl-7,7a-dihydro-1H-benzimidazole-2-thione
CID 88944199
(1Z,3Z)-5-(3-methyl-1,2,6,7-tetrahydrobenzimidazol-2-yl)hexa-1,3,5-trien-1-amine
CID 89053476
4-[(2Z)-2-(2-methylprop-1-enyl)penta-2,4-dienyl]-1,3-dihydroimidazole-2-thione
CID 89317928
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
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
CID 163368828
1-[1-[ethyl(methyl)amino]propan-2-yl]-3-[(5-methyl-5,6-dihydro-1H-indol-2-yl)methyl]thiourea
CID 171644141

Frequently Asked Questions

What is the IUPAC name of 4-[[(3Z,5Z,8Z)-3-ethyl-2,7-dihydroazonin-1-yl]methyl]-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-[[(3Z,5Z,8Z)-3-ethyl-2,7-dihydroazonin-1-yl]methyl]-1,3-dihydroimidazole-2-thione (CID 143208345) is 4-[[(3Z,5Z,8Z)-3-ethyl-2,7-dihydroazonin-1-yl]methyl]-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-[[(3Z,5Z,8Z)-3-ethyl-2,7-dihydroazonin-1-yl]methyl]-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-[[(3Z,5Z,8Z)-3-ethyl-2,7-dihydroazonin-1-yl]methyl]-1,3-dihydroimidazole-2-thione is CC/C1=C/C=C\C/C=C\N(Cc2c[nH]c(=S)[nH]2)C1.
What is the InChIKey of 4-[[(3Z,5Z,8Z)-3-ethyl-2,7-dihydroazonin-1-yl]methyl]-1,3-dihydroimidazole-2-thione?
The InChIKey is JTMGTROLFUXHOB-UABFUKHRSA-N. The full InChI is InChI=1S/C14H19N3S/c1-2-12-7-5-3-4-6-8-17(10-12)11-13-9-15-14(18)16-13/h3,5-9H,2,4,10-11H2,1H3,(H2,15,16,18)/b5-3-,8-6-,12-7-.
What are the key properties of 4-[[(3Z,5Z,8Z)-3-ethyl-2,7-dihydroazonin-1-yl]methyl]-1,3-dihydroimidazole-2-thione?
4-[[(3Z,5Z,8Z)-3-ethyl-2,7-dihydroazonin-1-yl]methyl]-1,3-dihydroimidazole-2-thione has a molecular weight of 261.39 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3Z,5Z,8Z)-3-ethyl-2,7-dihydroazonin-1-yl]methyl]-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 143208345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).