5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(1-adamantyl)-N'-cyclohexylcarbamimidothioate

C23H34N4S2 — CID 25178142

IUPAC5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(1-adamantyl)-N'-cyclohexylcarbamimidothioate
SMILESC1=C(CS/C(=N\C2CCCCC2)NC23CC4CC(CC(C4)C2)C3)N2CCN=C2S1
InChIInChI=1S/C23H34N4S2/c1-2-4-19(5-3-1)25-21(28-14-20-15-29-22-24-6-7-27(20)22)26-23-11-16-8-17(12-23)10-18(9-16)13-23/h15-19H,1-14H2,(H,25,26)
InChIKeySUMQRSOWPMBGQJ-UHFFFAOYSA-N
MW430.69 g/mol
LogP5.23
Rot. Bonds4

About 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(1-adamantyl)-N'-cyclohexylcarbamimidothioate

5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(1-adamantyl)-N'-cyclohexylcarbamimidothioate (PubChem CID 25178142) has the molecular formula C23H34N4S2 and a molecular weight of 430.69 g/mol. Its IUPAC name is 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(1-adamantyl)-N'-cyclohexylcarbamimidothioate.

Molecular Properties

Compound Name5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(1-adamantyl)-N'-cyclohexylcarbamimidothioate
PubChem CID25178142
Molecular FormulaC23H34N4S2
Molecular Weight430.69 g/mol
Exact Mass430.22
IUPAC Name5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(1-adamantyl)-N'-cyclohexylcarbamimidothioate
SMILESC1=C(CS/C(=N\C2CCCCC2)NC23CC4CC(CC(C4)C2)C3)N2CCN=C2S1
InChIInChI=1S/C23H34N4S2/c1-2-4-19(5-3-1)25-21(28-14-20-15-29-22-24-6-7-27(20)22)26-23-11-16-8-17(12-23)10-18(9-16)13-23/h15-19H,1-14H2,(H,25,26)
InChIKeySUMQRSOWPMBGQJ-UHFFFAOYSA-N
XLogP5.23
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.69
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(1-adamantyl)-N'-cyclohexylcarbamimidothioate?
The IUPAC name of 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(1-adamantyl)-N'-cyclohexylcarbamimidothioate (CID 25178142) is 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(1-adamantyl)-N'-cyclohexylcarbamimidothioate.
What is the SMILES notation for 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(1-adamantyl)-N'-cyclohexylcarbamimidothioate?
The canonical SMILES for 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(1-adamantyl)-N'-cyclohexylcarbamimidothioate is C1=C(CS/C(=N\C2CCCCC2)NC23CC4CC(CC(C4)C2)C3)N2CCN=C2S1.
What is the InChIKey of 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(1-adamantyl)-N'-cyclohexylcarbamimidothioate?
The InChIKey is SUMQRSOWPMBGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4S2/c1-2-4-19(5-3-1)25-21(28-14-20-15-29-22-24-6-7-27(20)22)26-23-11-16-8-17(12-23)10-18(9-16)13-23/h15-19H,1-14H2,(H,25,26).
What are the key properties of 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(1-adamantyl)-N'-cyclohexylcarbamimidothioate?
5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(1-adamantyl)-N'-cyclohexylcarbamimidothioate has a molecular weight of 430.69 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(1-adamantyl)-N'-cyclohexylcarbamimidothioate is sourced from PubChem (CID 25178142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).