3-[(1,4-dimethylpiperazin-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione

C14H18F2N4S — CID 63897105

IUPAC3-[(1,4-dimethylpiperazin-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione
SMILESCN1CCN(C)C(Cn2c(=S)[nH]c3ccc(F)c(F)c32)C1
InChIInChI=1S/C14H18F2N4S/c1-18-5-6-19(2)9(7-18)8-20-13-11(17-14(20)21)4-3-10(15)12(13)16/h3-4,9H,5-8H2,1-2H3,(H,17,21)
InChIKeyHHUCCEHGWNGHKG-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.22
Rot. Bonds2

About 3-[(1,4-dimethylpiperazin-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione

3-[(1,4-dimethylpiperazin-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione (PubChem CID 63897105) has the molecular formula C14H18F2N4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-[(1,4-dimethylpiperazin-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(1,4-dimethylpiperazin-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione
PubChem CID63897105
Molecular FormulaC14H18F2N4S
Molecular Weight312.39 g/mol
Exact Mass312.12
IUPAC Name3-[(1,4-dimethylpiperazin-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione
SMILESCN1CCN(C)C(Cn2c(=S)[nH]c3ccc(F)c(F)c32)C1
InChIInChI=1S/C14H18F2N4S/c1-18-5-6-19(2)9(7-18)8-20-13-11(17-14(20)21)4-3-10(15)12(13)16/h3-4,9H,5-8H2,1-2H3,(H,17,21)
InChIKeyHHUCCEHGWNGHKG-UHFFFAOYSA-N
XLogP2.22
TPSA27.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione (CID 63897105) is 3-[(1,4-dimethylpiperazin-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(1,4-dimethylpiperazin-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(1,4-dimethylpiperazin-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione is CN1CCN(C)C(Cn2c(=S)[nH]c3ccc(F)c(F)c32)C1.
What is the InChIKey of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione?
The InChIKey is HHUCCEHGWNGHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4S/c1-18-5-6-19(2)9(7-18)8-20-13-11(17-14(20)21)4-3-10(15)12(13)16/h3-4,9H,5-8H2,1-2H3,(H,17,21).
What are the key properties of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione?
3-[(1,4-dimethylpiperazin-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione has a molecular weight of 312.39 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,4-dimethylpiperazin-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 63897105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).