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

C14H17FN2S — CID 42885745

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
SMILESFc1ccccc1CSC1=NC2CCCCC2N1
InChIInChI=1S/C14H17FN2S/c15-11-6-2-1-5-10(11)9-18-14-16-12-7-3-4-8-13(12)17-14/h1-2,5-6,12-13H,3-4,7-9H2,(H,16,17)
InChIKeyXDYZEABABGMQGS-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.33
Rot. Bonds2

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

2-[(2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole (PubChem CID 42885745) has the molecular formula C14H17FN2S and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
PubChem CID42885745
Molecular FormulaC14H17FN2S
Molecular Weight264.37 g/mol
Exact Mass264.11
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
SMILESFc1ccccc1CSC1=NC2CCCCC2N1
InChIInChI=1S/C14H17FN2S/c15-11-6-2-1-5-10(11)9-18-14-16-12-7-3-4-8-13(12)17-14/h1-2,5-6,12-13H,3-4,7-9H2,(H,16,17)
InChIKeyXDYZEABABGMQGS-UHFFFAOYSA-N
XLogP3.33
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 2966629
(4,5-Dihydro-thiazol-2-yl)-phenethyl-amine
CID 2404807
4H-1,3-Thiazin-2-amine, 5,6-dihydro-N-(2-phenylethyl)-
CID 2363238
(4R,5S)-2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 45273183
2-([(2-Fluorophenyl)methyl]sulfanyl)-4,5-dihydro-1H-imidazole
CID 573297
(5r)-5-Methyl-N-(2-Phenylethyl)-4,5-Dihydro-1,3-Thiazol-2-Amine
CID 934585
2-[(2-fluorobenzyl)thio]-4,5-dihydro-1H-imidazole hydrochloride
CID 2921931
2-benzylsulfanyl-4,5-dihydro-1H-imidazole Hydrochloride
CID 2806593
Pseudourea, 2-benzyl-1-cyclohexyl-3-isopropyl-2-thio-, hydrochloride
CID 203293
Pseudourea, 2-benzyl-1,3-dicyclohexyl-2-thio-, hydrochloride
CID 203316
Pseudourea, 1,3-dicyclohexyl-2-(3-phenylpropyl)-2-thio-, hydrobromide
CID 203821
2-Benzyl-1,3-dicyclohexyl-isothiourea
CID 203317

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole (CID 42885745) is 2-[(2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole is Fc1ccccc1CSC1=NC2CCCCC2N1.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The InChIKey is XDYZEABABGMQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2S/c15-11-6-2-1-5-10(11)9-18-14-16-12-7-3-4-8-13(12)17-14/h1-2,5-6,12-13H,3-4,7-9H2,(H,16,17).
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
2-[(2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole has a molecular weight of 264.37 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole is sourced from PubChem (CID 42885745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).