3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole

C15H22N4S2 — CID 155166649

IUPAC3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole
SMILESCC1(C)CN2C(CSC3=N[C@@H]4CCCC[C@H]4N3)=CSC2=N1
InChIInChI=1S/C15H22N4S2/c1-15(2)9-19-10(8-21-14(19)18-15)7-20-13-16-11-5-3-4-6-12(11)17-13/h8,11-12H,3-7,9H2,1-2H3,(H,16,17)/t11-,12-/m1/s1
InChIKeyGQQDVFVMLKONIY-VXGBXAGGSA-N
MW322.50 g/mol
LogP3.03
Rot. Bonds2

About 3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole

3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole (PubChem CID 155166649) has the molecular formula C15H22N4S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole
PubChem CID155166649
Molecular FormulaC15H22N4S2
Molecular Weight322.50 g/mol
Exact Mass322.13
IUPAC Name3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole
SMILESCC1(C)CN2C(CSC3=N[C@@H]4CCCC[C@H]4N3)=CSC2=N1
InChIInChI=1S/C15H22N4S2/c1-15(2)9-19-10(8-21-14(19)18-15)7-20-13-16-11-5-3-4-6-12(11)17-13/h8,11-12H,3-7,9H2,1-2H3,(H,16,17)/t11-,12-/m1/s1
InChIKeyGQQDVFVMLKONIY-VXGBXAGGSA-N
XLogP3.03
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole with MolForge

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Related Compounds

Isothiourea-1a
CID 11176403
Isothiourea-1t
CID 25147749
1-Cycloheptyl-3-cyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thiazol-3-yl)methyl)isothiourea
CID 25178138
1-Cyclohexyl-3-cyclopentyl-2-((5,6-dihydroimidazo[2,1-b]thiazol-3-yl)methyl)isothiourea
CID 25178140
1-Cyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thiazol-3-yl)methyl)-3-hexylisothiourea
CID 25178567
(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-2-yl)methyl N,N'-dicyclohexylcarbamimidothioate
CID 177379164
IT1t dihydrochloride
CID 25178351
3-[(5,5-Dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene
CID 155166509
(4aR,8aR)-1-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
CID 155166510
3-(1,3-diazaspiro[4.5]dec-2-en-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole
CID 155166511
(4aS,8aS)-1-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
CID 155166518
3-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine
CID 155166523

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole?
The IUPAC name of 3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole (CID 155166649) is 3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole is CC1(C)CN2C(CSC3=N[C@@H]4CCCC[C@H]4N3)=CSC2=N1.
What is the InChIKey of 3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole?
The InChIKey is GQQDVFVMLKONIY-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H22N4S2/c1-15(2)9-19-10(8-21-14(19)18-15)7-20-13-16-11-5-3-4-6-12(11)17-13/h8,11-12H,3-7,9H2,1-2H3,(H,16,17)/t11-,12-/m1/s1.
What are the key properties of 3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole?
3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole has a molecular weight of 322.50 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 155166649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).