1-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole

C17H26N4S2 — CID 155166538

IUPAC1-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
SMILESCCCCC1CN=C(SCC2=CSC3=NC4CCCCC4N23)N1
InChIInChI=1S/C17H26N4S2/c1-2-3-6-12-9-18-16(19-12)22-10-13-11-23-17-20-14-7-4-5-8-15(14)21(13)17/h11-12,14-15H,2-10H2,1H3,(H,18,19)
InChIKeySDCGCXZGHRQQNJ-UHFFFAOYSA-N
MW350.56 g/mol
LogP3.81
Rot. Bonds5

About 1-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole

1-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole (PubChem CID 155166538) has the molecular formula C17H26N4S2 and a molecular weight of 350.56 g/mol. Its IUPAC name is 1-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole.

Molecular Properties

Compound Name1-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
PubChem CID155166538
Molecular FormulaC17H26N4S2
Molecular Weight350.56 g/mol
Exact Mass350.16
IUPAC Name1-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
SMILESCCCCC1CN=C(SCC2=CSC3=NC4CCCCC4N23)N1
InChIInChI=1S/C17H26N4S2/c1-2-3-6-12-9-18-16(19-12)22-10-13-11-23-17-20-14-7-4-5-8-15(14)21(13)17/h11-12,14-15H,2-10H2,1H3,(H,18,19)
InChIKeySDCGCXZGHRQQNJ-UHFFFAOYSA-N
XLogP3.81
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.56
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
The IUPAC name of 1-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole (CID 155166538) is 1-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole.
What is the SMILES notation for 1-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
The canonical SMILES for 1-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole is CCCCC1CN=C(SCC2=CSC3=NC4CCCCC4N23)N1.
What is the InChIKey of 1-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
The InChIKey is SDCGCXZGHRQQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4S2/c1-2-3-6-12-9-18-16(19-12)22-10-13-11-23-17-20-14-7-4-5-8-15(14)21(13)17/h11-12,14-15H,2-10H2,1H3,(H,18,19).
What are the key properties of 1-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
1-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole has a molecular weight of 350.56 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole is sourced from PubChem (CID 155166538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).