5-chloro-6-fluoro-3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione

C13H15ClFN3S2 — CID 106326166

IUPAC5-chloro-6-fluoro-3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione
SMILESFc1cc2[nH]c(=S)n(CCN3CCSCC3)c2cc1Cl
InChIInChI=1S/C13H15ClFN3S2/c14-9-7-12-11(8-10(9)15)16-13(19)18(12)2-1-17-3-5-20-6-4-17/h7-8H,1-6H2,(H,16,19)
InChIKeyYMTPFVMEGHQPLL-UHFFFAOYSA-N
MW331.87 g/mol
LogP3.54
Rot. Bonds3

About 5-chloro-6-fluoro-3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione

5-chloro-6-fluoro-3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione (PubChem CID 106326166) has the molecular formula C13H15ClFN3S2 and a molecular weight of 331.87 g/mol. Its IUPAC name is 5-chloro-6-fluoro-3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-6-fluoro-3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione
PubChem CID106326166
Molecular FormulaC13H15ClFN3S2
Molecular Weight331.87 g/mol
Exact Mass331.04
IUPAC Name5-chloro-6-fluoro-3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione
SMILESFc1cc2[nH]c(=S)n(CCN3CCSCC3)c2cc1Cl
InChIInChI=1S/C13H15ClFN3S2/c14-9-7-12-11(8-10(9)15)16-13(19)18(12)2-1-17-3-5-20-6-4-17/h7-8H,1-6H2,(H,16,19)
InChIKeyYMTPFVMEGHQPLL-UHFFFAOYSA-N
XLogP3.54
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 53.54
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

5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 114089291
3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione
CID 106326145
6-chloro-3-(2-cyclopropylethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66077899
6-methoxy-3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione
CID 106326132
6-chloro-5-fluoro-3-(2-methylsulfinylethyl)-1H-benzimidazole-2-thione
CID 113480185
5-chloro-6-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431360
6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione
CID 115569113
5-chloro-6-fluoro-1-(2-thiomorpholin-4-ylethyl)benzimidazol-2-amine
CID 106326375
5-chloro-6-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106405596
6-chloro-3-(2,2-difluoroethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 115407761
5-chloro-6-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419409
6-chloro-5-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione
CID 80612912

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-6-fluoro-3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione (CID 106326166) is 5-chloro-6-fluoro-3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-6-fluoro-3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-6-fluoro-3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione is Fc1cc2[nH]c(=S)n(CCN3CCSCC3)c2cc1Cl.
What is the InChIKey of 5-chloro-6-fluoro-3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione?
The InChIKey is YMTPFVMEGHQPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3S2/c14-9-7-12-11(8-10(9)15)16-13(19)18(12)2-1-17-3-5-20-6-4-17/h7-8H,1-6H2,(H,16,19).
What are the key properties of 5-chloro-6-fluoro-3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione?
5-chloro-6-fluoro-3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione has a molecular weight of 331.87 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 106326166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).