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

C15H20FN3OS — CID 103592526

IUPAC3-[(4-ethylmorpholin-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCCN1CCOC(Cn2c(=S)[nH]c3cc(F)c(C)cc32)C1
InChIInChI=1S/C15H20FN3OS/c1-3-18-4-5-20-11(8-18)9-19-14-6-10(2)12(16)7-13(14)17-15(19)21/h6-7,11H,3-5,8-9H2,1-2H3,(H,17,21)
InChIKeyRGWPATWWLJOIHY-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.87
Rot. Bonds3

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

3-[(4-ethylmorpholin-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione (PubChem CID 103592526) has the molecular formula C15H20FN3OS and a molecular weight of 309.41 g/mol. Its IUPAC name is 3-[(4-ethylmorpholin-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(4-ethylmorpholin-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
PubChem CID103592526
Molecular FormulaC15H20FN3OS
Molecular Weight309.41 g/mol
Exact Mass309.13
IUPAC Name3-[(4-ethylmorpholin-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCCN1CCOC(Cn2c(=S)[nH]c3cc(F)c(C)cc32)C1
InChIInChI=1S/C15H20FN3OS/c1-3-18-4-5-20-11(8-18)9-19-14-6-10(2)12(16)7-13(14)17-15(19)21/h6-7,11H,3-5,8-9H2,1-2H3,(H,17,21)
InChIKeyRGWPATWWLJOIHY-UHFFFAOYSA-N
XLogP2.87
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.87
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

6-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 114400750
6-fluoro-5-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 103592383
4-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 114400760
2-[(5,6-difluorobenzimidazol-1-yl)methyl]-4-ethylmorpholine
CID 116620880
3-[(4-ethylmorpholin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 114400973
6-fluoro-5-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione
CID 103592294
1-[(4-ethylmorpholin-2-yl)methyl]-4,6-difluorobenzimidazol-2-amine
CID 114400808
1-[(4-ethylmorpholin-2-yl)methyl]pyrrole-2,5-dione
CID 114400408
3-[(4-bromophenyl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592073
4-[(4-ethylmorpholin-2-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 114400720
N-[(4-ethylmorpholin-2-yl)methyl]-3,4,5-trifluoroaniline
CID 79165761
1-[(4-ethylmorpholin-2-yl)methyl]-6,7-difluorobenzimidazol-2-amine
CID 114400774

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylmorpholin-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(4-ethylmorpholin-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione (CID 103592526) is 3-[(4-ethylmorpholin-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(4-ethylmorpholin-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(4-ethylmorpholin-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione is CCN1CCOC(Cn2c(=S)[nH]c3cc(F)c(C)cc32)C1.
What is the InChIKey of 3-[(4-ethylmorpholin-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The InChIKey is RGWPATWWLJOIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3OS/c1-3-18-4-5-20-11(8-18)9-19-14-6-10(2)12(16)7-13(14)17-15(19)21/h6-7,11H,3-5,8-9H2,1-2H3,(H,17,21).
What are the key properties of 3-[(4-ethylmorpholin-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
3-[(4-ethylmorpholin-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione has a molecular weight of 309.41 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylmorpholin-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 103592526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).