5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(4-tert-butylcyclohexyl)-N'-cyclohexylcarbamimidothioate

C23H38N4S2 — CID 176519255

IUPAC5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(4-tert-butylcyclohexyl)-N'-cyclohexylcarbamimidothioate
SMILESCC(C)(C)C1CCC(N/C(=N/C2CCCCC2)SCC2=CSC3=NCCN23)CC1
InChIInChI=1S/C23H38N4S2/c1-23(2,3)17-9-11-19(12-10-17)26-21(25-18-7-5-4-6-8-18)28-15-20-16-29-22-24-13-14-27(20)22/h16-19H,4-15H2,1-3H3,(H,25,26)
InChIKeyARVJDGCNDRWPJH-UHFFFAOYSA-N
MW434.72 g/mol
LogP5.86
Rot. Bonds4

About 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(4-tert-butylcyclohexyl)-N'-cyclohexylcarbamimidothioate

5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(4-tert-butylcyclohexyl)-N'-cyclohexylcarbamimidothioate (PubChem CID 176519255) has the molecular formula C23H38N4S2 and a molecular weight of 434.72 g/mol. Its IUPAC name is 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(4-tert-butylcyclohexyl)-N'-cyclohexylcarbamimidothioate.

Molecular Properties

Compound Name5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(4-tert-butylcyclohexyl)-N'-cyclohexylcarbamimidothioate
PubChem CID176519255
Molecular FormulaC23H38N4S2
Molecular Weight434.72 g/mol
Exact Mass434.25
IUPAC Name5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(4-tert-butylcyclohexyl)-N'-cyclohexylcarbamimidothioate
SMILESCC(C)(C)C1CCC(N/C(=N/C2CCCCC2)SCC2=CSC3=NCCN23)CC1
InChIInChI=1S/C23H38N4S2/c1-23(2,3)17-9-11-19(12-10-17)26-21(25-18-7-5-4-6-8-18)28-15-20-16-29-22-24-13-14-27(20)22/h16-19H,4-15H2,1-3H3,(H,25,26)
InChIKeyARVJDGCNDRWPJH-UHFFFAOYSA-N
XLogP5.86
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.72
LogP ≤ 55.86
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

Isothiourea-1t
CID 25147749
1-Adamantan-2-yl-3-cyclohexyl-2-(5,6-dihydro-imidazo[2,1-b]thiazol-3-ylmethyl)-isothiourea
CID 25178144
1-(4-Tert-butylcyclohexyl)-3-cyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thiazol-3-yl)methyl)isothiourea
CID 25178569
3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole
CID 155166512
3-[[(4aS,8aS)-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-yl]sulfanylmethyl]-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole
CID 155166825
3-[[(4aR,8aS)-1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-yl]sulfanylmethyl]-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole
CID 155166900
3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-yl]sulfanylmethyl]-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole
CID 155702640
3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-yl]sulfanylmethyl]-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole
CID 162532382
3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-yl]sulfanylmethyl]-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole
CID 162532396
3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-yl]sulfanylmethyl]-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole
CID 162532402
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-(4-tert-butylcyclohexyl)-N'-cyclohexylcarbamimidothioate?
The IUPAC name of 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(4-tert-butylcyclohexyl)-N'-cyclohexylcarbamimidothioate (CID 176519255) is 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(4-tert-butylcyclohexyl)-N'-cyclohexylcarbamimidothioate.
What is the SMILES notation for 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(4-tert-butylcyclohexyl)-N'-cyclohexylcarbamimidothioate?
The canonical SMILES for 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(4-tert-butylcyclohexyl)-N'-cyclohexylcarbamimidothioate is CC(C)(C)C1CCC(N/C(=N/C2CCCCC2)SCC2=CSC3=NCCN23)CC1.
What is the InChIKey of 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(4-tert-butylcyclohexyl)-N'-cyclohexylcarbamimidothioate?
The InChIKey is ARVJDGCNDRWPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4S2/c1-23(2,3)17-9-11-19(12-10-17)26-21(25-18-7-5-4-6-8-18)28-15-20-16-29-22-24-13-14-27(20)22/h16-19H,4-15H2,1-3H3,(H,25,26).
What are the key properties of 5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(4-tert-butylcyclohexyl)-N'-cyclohexylcarbamimidothioate?
5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N-(4-tert-butylcyclohexyl)-N'-cyclohexylcarbamimidothioate has a molecular weight of 434.72 g/mol, XLogP of 5.86, 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-(4-tert-butylcyclohexyl)-N'-cyclohexylcarbamimidothioate is sourced from PubChem (CID 176519255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).