(4aR,8aS)-1-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole

C13H18N4S2 — CID 155166524

IUPAC(4aR,8aS)-1-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
SMILESC1=C(CSC2=NCCN2)N2C(=N[C@@H]3CCCC[C@@H]32)S1
InChIInChI=1S/C13H18N4S2/c1-2-4-11-10(3-1)16-13-17(11)9(8-19-13)7-18-12-14-5-6-15-12/h8,10-11H,1-7H2,(H,14,15)/t10-,11+/m1/s1
InChIKeyFADCOHRPNXBENV-MNOVXSKESA-N
MW294.45 g/mol
LogP2.25
Rot. Bonds2

About (4aR,8aS)-1-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole

(4aR,8aS)-1-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole (PubChem CID 155166524) has the molecular formula C13H18N4S2 and a molecular weight of 294.45 g/mol. Its IUPAC name is (4aR,8aS)-1-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole.

Molecular Properties

Compound Name(4aR,8aS)-1-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
PubChem CID155166524
Molecular FormulaC13H18N4S2
Molecular Weight294.45 g/mol
Exact Mass294.10
IUPAC Name(4aR,8aS)-1-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
SMILESC1=C(CSC2=NCCN2)N2C(=N[C@@H]3CCCC[C@@H]32)S1
InChIInChI=1S/C13H18N4S2/c1-2-4-11-10(3-1)16-13-17(11)9(8-19-13)7-18-12-14-5-6-15-12/h8,10-11H,1-7H2,(H,14,15)/t10-,11+/m1/s1
InChIKeyFADCOHRPNXBENV-MNOVXSKESA-N
XLogP2.25
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
CID 155166533
(4aS,8aR)-1-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
CID 162532337
(2S,6R)-11-[[(3aR,6aR)-3a,4,6,6a-tetrahydro-1H-furo[3,4-d]imidazol-2-yl]sulfanylmethyl]-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene
CID 162532343
(2S,6R)-11-[[(3aS,6aR)-3a,4,6,6a-tetrahydro-1H-furo[3,4-d]imidazol-2-yl]sulfanylmethyl]-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene;dihydrochloride
CID 162532352
3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine
CID 155167094
(1S,8R)-3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene;dihydrochloride
CID 162532384
(4aR,8aR)-1-phenyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
CID 9420172
2-[[2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 51062702
(4aS,8aS)-1-(2,6-difluorophenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
CID 9420476
(4aS,8aR)-1-(5-chlorothiophen-2-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
CID 9420194
2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide
CID 71779066
(4aR,8aR)-1-(3,4-difluorophenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
CID 9420212

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
The IUPAC name of (4aR,8aS)-1-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole (CID 155166524) is (4aR,8aS)-1-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole.
What is the SMILES notation for (4aR,8aS)-1-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
The canonical SMILES for (4aR,8aS)-1-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole is C1=C(CSC2=NCCN2)N2C(=N[C@@H]3CCCC[C@@H]32)S1.
What is the InChIKey of (4aR,8aS)-1-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
The InChIKey is FADCOHRPNXBENV-MNOVXSKESA-N. The full InChI is InChI=1S/C13H18N4S2/c1-2-4-11-10(3-1)16-13-17(11)9(8-19-13)7-18-12-14-5-6-15-12/h8,10-11H,1-7H2,(H,14,15)/t10-,11+/m1/s1.
What are the key properties of (4aR,8aS)-1-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
(4aR,8aS)-1-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole has a molecular weight of 294.45 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole is sourced from PubChem (CID 155166524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).