3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-2-iodo-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride

C13H21Cl2IN4S2 — CID 155166565

IUPAC3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-2-iodo-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride
SMILESCC1(C)CN2C(=N1)SC(I)=C2CSC1=NCC(C)(C)N1.Cl.Cl
InChIInChI=1S/C13H19IN4S2.2ClH/c1-12(2)6-15-10(16-12)19-5-8-9(14)20-11-17-13(3,4)7-18(8)11;;/h5-7H2,1-4H3,(H,15,16);2*1H
InChIKeyVVWNTGWGCBENHG-UHFFFAOYSA-N
MW495.28 g/mol
LogP4.10
Rot. Bonds2

About 3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-2-iodo-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride

3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-2-iodo-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride (PubChem CID 155166565) has the molecular formula C13H21Cl2IN4S2 and a molecular weight of 495.28 g/mol. Its IUPAC name is 3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-2-iodo-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride.

Molecular Properties

Compound Name3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-2-iodo-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride
PubChem CID155166565
Molecular FormulaC13H21Cl2IN4S2
Molecular Weight495.28 g/mol
Exact Mass493.96
IUPAC Name3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-2-iodo-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride
SMILESCC1(C)CN2C(=N1)SC(I)=C2CSC1=NCC(C)(C)N1.Cl.Cl
InChIInChI=1S/C13H19IN4S2.2ClH/c1-12(2)6-15-10(16-12)19-5-8-9(14)20-11-17-13(3,4)7-18(8)11;;/h5-7H2,1-4H3,(H,15,16);2*1H
InChIKeyVVWNTGWGCBENHG-UHFFFAOYSA-N
XLogP4.10
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.28
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-2-iodo-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole
CID 155166517
3-(4,6-diazaspiro[2.4]hept-5-en-5-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride
CID 155166558
6,6-dimethyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride
CID 155166572
3-[(5,5-Dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5,5,6,6-tetramethylimidazo[2,1-b][1,3]thiazole;dihydrochloride
CID 155166706
3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole
CID 155166753
3-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride
CID 155166754
3-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole
CID 155166755
3-[(5,5-Dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole;dihydrochloride
CID 155166787
3-[(5,5-Dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole
CID 155166788
3-[(5,5-Dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-6-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole;dihydrochloride
CID 155166985
6,6-dimethyl-3-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylsulfanylmethyl)-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride
CID 155167075
3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanyl]-6,6-dimethyl-3,5-dihydro-2H-imidazo[2,1-b][1,3]thiazole;dihydrochloride
CID 155167124

Frequently Asked Questions

What is the IUPAC name of 3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-2-iodo-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride?
The IUPAC name of 3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-2-iodo-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride (CID 155166565) is 3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-2-iodo-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride.
What is the SMILES notation for 3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-2-iodo-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride?
The canonical SMILES for 3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-2-iodo-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride is CC1(C)CN2C(=N1)SC(I)=C2CSC1=NCC(C)(C)N1.Cl.Cl.
What is the InChIKey of 3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-2-iodo-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride?
The InChIKey is VVWNTGWGCBENHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN4S2.2ClH/c1-12(2)6-15-10(16-12)19-5-8-9(14)20-11-17-13(3,4)7-18(8)11;;/h5-7H2,1-4H3,(H,15,16);2*1H.
What are the key properties of 3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-2-iodo-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride?
3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-2-iodo-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride has a molecular weight of 495.28 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-2-iodo-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole;dihydrochloride is sourced from PubChem (CID 155166565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).