(4aS,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 155166518

IUPAC(4aS,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-/m0/s1
InChIKeyFADCOHRPNXBENV-QWRGUYRKSA-N
MW294.45 g/mol
LogP2.25
Rot. Bonds2

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

(4aS,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 155166518) has the molecular formula C13H18N4S2 and a molecular weight of 294.45 g/mol. Its IUPAC name is (4aS,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(4aS,8aS)-1-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
PubChem CID155166518
Molecular FormulaC13H18N4S2
Molecular Weight294.45 g/mol
Exact Mass294.10
IUPAC Name(4aS,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-/m0/s1
InChIKeyFADCOHRPNXBENV-QWRGUYRKSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,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 (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) is (4aS,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 (4aS,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 (4aS,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 (4aS,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-QWRGUYRKSA-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-/m0/s1.
What are the key properties of (4aS,8aS)-1-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
(4aS,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 (4aS,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 155166518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).