(3aR,7aR)-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole

C16H21BrN2O2S — CID 26008367

IUPAC(3aR,7aR)-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
SMILESCOc1cc(Br)c(CSC2=N[C@@H]3CCCC[C@H]3N2)cc1OC
InChIInChI=1S/C16H21BrN2O2S/c1-20-14-7-10(11(17)8-15(14)21-2)9-22-16-18-12-5-3-4-6-13(12)19-16/h7-8,12-13H,3-6,9H2,1-2H3,(H,18,19)/t12-,13-/m1/s1
InChIKeyICNQJRZYMQKONC-CHWSQXEVSA-N
MW385.33 g/mol
LogP3.97
Rot. Bonds4

About (3aR,7aR)-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole

(3aR,7aR)-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole (PubChem CID 26008367) has the molecular formula C16H21BrN2O2S and a molecular weight of 385.33 g/mol. Its IUPAC name is (3aR,7aR)-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole.

Molecular Properties

Compound Name(3aR,7aR)-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
PubChem CID26008367
Molecular FormulaC16H21BrN2O2S
Molecular Weight385.33 g/mol
Exact Mass384.05
IUPAC Name(3aR,7aR)-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
SMILESCOc1cc(Br)c(CSC2=N[C@@H]3CCCC[C@H]3N2)cc1OC
InChIInChI=1S/C16H21BrN2O2S/c1-20-14-7-10(11(17)8-15(14)21-2)9-22-16-18-12-5-3-4-6-13(12)19-16/h7-8,12-13H,3-6,9H2,1-2H3,(H,18,19)/t12-,13-/m1/s1
InChIKeyICNQJRZYMQKONC-CHWSQXEVSA-N
XLogP3.97
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The IUPAC name of (3aR,7aR)-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole (CID 26008367) is (3aR,7aR)-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole.
What is the SMILES notation for (3aR,7aR)-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The canonical SMILES for (3aR,7aR)-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole is COc1cc(Br)c(CSC2=N[C@@H]3CCCC[C@H]3N2)cc1OC.
What is the InChIKey of (3aR,7aR)-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The InChIKey is ICNQJRZYMQKONC-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H21BrN2O2S/c1-20-14-7-10(11(17)8-15(14)21-2)9-22-16-18-12-5-3-4-6-13(12)19-16/h7-8,12-13H,3-6,9H2,1-2H3,(H,18,19)/t12-,13-/m1/s1.
What are the key properties of (3aR,7aR)-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
(3aR,7aR)-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole has a molecular weight of 385.33 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole is sourced from PubChem (CID 26008367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).