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

C23H36Cl2N4S2 — CID 135856975

IUPAC5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(2-adamantyl)-N'-cyclohexylcarbamimidothioate;dihydrochloride
SMILESC1=C(CS/C(=N\C2CCCCC2)NC2C3CC4CC(C3)CC2C4)N2CCN=C2S1.Cl.Cl
InChIInChI=1S/C23H34N4S2.2ClH/c1-2-4-19(5-3-1)25-22(28-13-20-14-29-23-24-6-7-27(20)23)26-21-17-9-15-8-16(11-17)12-18(21)10-15;;/h14-19,21H,1-13H2,(H,25,26);2*1H
InChIKeyJNCBGHLJHHWVSZ-UHFFFAOYSA-N
MW503.61 g/mol
LogP5.93
Rot. Bonds4

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

5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(2-adamantyl)-N'-cyclohexylcarbamimidothioate;dihydrochloride (PubChem CID 135856975) has the molecular formula C23H36Cl2N4S2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(2-adamantyl)-N'-cyclohexylcarbamimidothioate;dihydrochloride.

Molecular Properties

Compound Name5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(2-adamantyl)-N'-cyclohexylcarbamimidothioate;dihydrochloride
PubChem CID135856975
Molecular FormulaC23H36Cl2N4S2
Molecular Weight503.61 g/mol
Exact Mass502.18
IUPAC Name5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(2-adamantyl)-N'-cyclohexylcarbamimidothioate;dihydrochloride
SMILESC1=C(CS/C(=N\C2CCCCC2)NC2C3CC4CC(C3)CC2C4)N2CCN=C2S1.Cl.Cl
InChIInChI=1S/C23H34N4S2.2ClH/c1-2-4-19(5-3-1)25-22(28-13-20-14-29-23-24-6-7-27(20)23)26-21-17-9-15-8-16(11-17)12-18(21)10-15;;/h14-19,21H,1-13H2,(H,25,26);2*1H
InChIKeyJNCBGHLJHHWVSZ-UHFFFAOYSA-N
XLogP5.93
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 55.93
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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Related Compounds

1-Adamantan-2-yl-3-cyclohexyl-2-(5,6-dihydro-imidazo[2,1-b]thiazol-3-ylmethyl)-isothiourea
CID 25178144
5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N'-(1-adamantyl)-N-cyclohexylcarbamimidothioate
CID 176518243
1-Adamantan-1-yl-3-cyclohexyl-2-(5,6-dihydro-imidazo[2,1-b]thiazol-3-ylmethyl)-isothiourea
CID 25178142
5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(1-adamantyl)-N'-cyclohexylcarbamimidothioate;dihydrochloride
CID 25178141
5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N'-(4-tert-butylcyclohexyl)-N-cyclohexylcarbamimidothioate;dihydrochloride
CID 25178568

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(2-adamantyl)-N'-cyclohexylcarbamimidothioate;dihydrochloride?
The IUPAC name of 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(2-adamantyl)-N'-cyclohexylcarbamimidothioate;dihydrochloride (CID 135856975) is 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(2-adamantyl)-N'-cyclohexylcarbamimidothioate;dihydrochloride.
What is the SMILES notation for 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(2-adamantyl)-N'-cyclohexylcarbamimidothioate;dihydrochloride?
The canonical SMILES for 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(2-adamantyl)-N'-cyclohexylcarbamimidothioate;dihydrochloride is C1=C(CS/C(=N\C2CCCCC2)NC2C3CC4CC(C3)CC2C4)N2CCN=C2S1.Cl.Cl.
What is the InChIKey of 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(2-adamantyl)-N'-cyclohexylcarbamimidothioate;dihydrochloride?
The InChIKey is JNCBGHLJHHWVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4S2.2ClH/c1-2-4-19(5-3-1)25-22(28-13-20-14-29-23-24-6-7-27(20)23)26-21-17-9-15-8-16(11-17)12-18(21)10-15;;/h14-19,21H,1-13H2,(H,25,26);2*1H.
What are the key properties of 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(2-adamantyl)-N'-cyclohexylcarbamimidothioate;dihydrochloride?
5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(2-adamantyl)-N'-cyclohexylcarbamimidothioate;dihydrochloride has a molecular weight of 503.61 g/mol, XLogP of 5.93, 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-(2-adamantyl)-N'-cyclohexylcarbamimidothioate;dihydrochloride is sourced from PubChem (CID 135856975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).