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

C13H19IN4S2 — CID 155166517

IUPAC3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-2-iodo-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole
SMILESCC1(C)CN2C(=N1)SC(I)=C2CSC1=NCC(C)(C)N1
InChIInChI=1S/C13H19IN4S2/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)
InChIKeyWVYJIQILDNTURW-UHFFFAOYSA-N
MW422.36 g/mol
LogP3.26
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

3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-2-iodo-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole (PubChem CID 155166517) has the molecular formula C13H19IN4S2 and a molecular weight of 422.36 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.

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
PubChem CID155166517
Molecular FormulaC13H19IN4S2
Molecular Weight422.36 g/mol
Exact Mass422.01
IUPAC Name3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-2-iodo-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole
SMILESCC1(C)CN2C(=N1)SC(I)=C2CSC1=NCC(C)(C)N1
InChIInChI=1S/C13H19IN4S2/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)
InChIKeyWVYJIQILDNTURW-UHFFFAOYSA-N
XLogP3.26
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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?
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 (CID 155166517) is 3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-2-iodo-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole.
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?
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 is CC1(C)CN2C(=N1)SC(I)=C2CSC1=NCC(C)(C)N1.
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?
The InChIKey is WVYJIQILDNTURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN4S2/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).
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?
3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-2-iodo-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole has a molecular weight of 422.36 g/mol, XLogP of 3.26, 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 is sourced from PubChem (CID 155166517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).