6-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione

C14H17ClFN3OS — CID 114400750

IUPAC6-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
SMILESCCN1CCOC(Cn2c(=S)[nH]c3cc(Cl)c(F)cc32)C1
InChIInChI=1S/C14H17ClFN3OS/c1-2-18-3-4-20-9(7-18)8-19-13-6-11(16)10(15)5-12(13)17-14(19)21/h5-6,9H,2-4,7-8H2,1H3,(H,17,21)
InChIKeyAQGYPWRJASVRRD-UHFFFAOYSA-N
MW329.83 g/mol
LogP3.21
Rot. Bonds3

About 6-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione

6-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 114400750) has the molecular formula C14H17ClFN3OS and a molecular weight of 329.83 g/mol. Its IUPAC name is 6-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
PubChem CID114400750
Molecular FormulaC14H17ClFN3OS
Molecular Weight329.83 g/mol
Exact Mass329.08
IUPAC Name6-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
SMILESCCN1CCOC(Cn2c(=S)[nH]c3cc(Cl)c(F)cc32)C1
InChIInChI=1S/C14H17ClFN3OS/c1-2-18-3-4-20-9(7-18)8-19-13-6-11(16)10(15)5-12(13)17-14(19)21/h5-6,9H,2-4,7-8H2,1H3,(H,17,21)
InChIKeyAQGYPWRJASVRRD-UHFFFAOYSA-N
XLogP3.21
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(4-ethylmorpholin-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592526
4-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 114400760
6-chloro-5-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 106019583
6-chloro-5-fluoro-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 107414243
2-[(5,6-difluorobenzimidazol-1-yl)methyl]-4-ethylmorpholine
CID 116620880
6-chloro-3-(2,2-difluoroethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 115407761
6-chloro-5-fluoro-3-(2-piperidin-1-ylpropyl)-1H-benzimidazole-2-thione
CID 66079241
6-chloro-5-fluoro-3-[(4-fluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 66076877
6-chloro-3-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66076922
3-[(4-ethylmorpholin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 114400973
6-chloro-5-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
CID 66079218
1-[(4-ethylmorpholin-2-yl)methyl]-4,6-difluorobenzimidazol-2-amine
CID 114400808

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione (CID 114400750) is 6-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione is CCN1CCOC(Cn2c(=S)[nH]c3cc(Cl)c(F)cc32)C1.
What is the InChIKey of 6-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is AQGYPWRJASVRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3OS/c1-2-18-3-4-20-9(7-18)8-19-13-6-11(16)10(15)5-12(13)17-14(19)21/h5-6,9H,2-4,7-8H2,1H3,(H,17,21).
What are the key properties of 6-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione?
6-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 329.83 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 114400750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).