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

C20H20ClFN2S — CID 22744859

IUPAC2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
SMILESFc1cccc(Cl)c1CSc1ccccc1C1=NC2CCCCC2N1
InChIInChI=1S/C20H20ClFN2S/c21-15-7-5-8-16(22)14(15)12-25-19-11-4-1-6-13(19)20-23-17-9-2-3-10-18(17)24-20/h1,4-8,11,17-18H,2-3,9-10,12H2,(H,23,24)
InChIKeyIKNWNXHMEIPMHN-UHFFFAOYSA-N
MW374.91 g/mol
LogP5.43
Rot. Bonds4

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

2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole (PubChem CID 22744859) has the molecular formula C20H20ClFN2S and a molecular weight of 374.91 g/mol. Its IUPAC name is 2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
PubChem CID22744859
Molecular FormulaC20H20ClFN2S
Molecular Weight374.91 g/mol
Exact Mass374.10
IUPAC Name2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
SMILESFc1cccc(Cl)c1CSc1ccccc1C1=NC2CCCCC2N1
InChIInChI=1S/C20H20ClFN2S/c21-15-7-5-8-16(22)14(15)12-25-19-11-4-1-6-13(19)20-23-17-9-2-3-10-18(17)24-20/h1,4-8,11,17-18H,2-3,9-10,12H2,(H,23,24)
InChIKeyIKNWNXHMEIPMHN-UHFFFAOYSA-N
XLogP5.43
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.91
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-(2-Chloro-6-fluoro-benzylsulfanyl)-phenyl]-1,4,5,6-tetrahydro-pyrimidine
CID 605683
2-[2-(4-Chloro-phenylsulfanyl)-phenyl]-4,5-dihydro-1H-imidazole
CID 44353736
2-[2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine bromide
CID 45108811
(4R,5S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 11257996
2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-4,5-dihydro-1H-imidazole
CID 22744773
(4R,5S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 59655437
(4S,5R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 68567016
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 68567020
(4S,5R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 68567608
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 68567612
(4S)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 70887739
2-[2-[[3-(3-Chloro-4-fluorophenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 71100135

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The IUPAC name of 2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole (CID 22744859) is 2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole.
What is the SMILES notation for 2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The canonical SMILES for 2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole is Fc1cccc(Cl)c1CSc1ccccc1C1=NC2CCCCC2N1.
What is the InChIKey of 2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The InChIKey is IKNWNXHMEIPMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2S/c21-15-7-5-8-16(22)14(15)12-25-19-11-4-1-6-13(19)20-23-17-9-2-3-10-18(17)24-20/h1,4-8,11,17-18H,2-3,9-10,12H2,(H,23,24).
What are the key properties of 2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole has a molecular weight of 374.91 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole is sourced from PubChem (CID 22744859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).