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

C14H19ClN4S — CID 104836493

IUPAC7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCN1CCN(C)C(Cn2c(=S)[nH]c3c(Cl)cccc32)C1
InChIInChI=1S/C14H19ClN4S/c1-17-6-7-18(2)10(8-17)9-19-12-5-3-4-11(15)13(12)16-14(19)20/h3-5,10H,6-9H2,1-2H3,(H,16,20)
InChIKeyVLNSZSDNBWELJC-UHFFFAOYSA-N
MW310.85 g/mol
LogP2.60
Rot. Bonds2

About 7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-benzimidazole-2-thione

7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 104836493) has the molecular formula C14H19ClN4S and a molecular weight of 310.85 g/mol. Its IUPAC name is 7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID104836493
Molecular FormulaC14H19ClN4S
Molecular Weight310.85 g/mol
Exact Mass310.10
IUPAC Name7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCN1CCN(C)C(Cn2c(=S)[nH]c3c(Cl)cccc32)C1
InChIInChI=1S/C14H19ClN4S/c1-17-6-7-18(2)10(8-17)9-19-12-5-3-4-11(15)13(12)16-14(19)20/h3-5,10H,6-9H2,1-2H3,(H,16,20)
InChIKeyVLNSZSDNBWELJC-UHFFFAOYSA-N
XLogP2.60
TPSA27.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 52.60
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

7-chloro-3-[(1-cyclopropylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 114095394
3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714497
7-chloro-3-hexyl-1H-benzimidazole-2-thione
CID 104836501
7-chloro-3-(2-cyclopropylpropyl)-1H-benzimidazole-2-thione
CID 113475622
7-chloro-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
CID 104836514
7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 104836286
3-[(1,4-dimethylpiperazin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64863566
3-[(1,4-dimethylpiperazin-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione
CID 63897105
3-benzyl-7-chloro-1H-benzimidazole-2-thione
CID 104836133
3-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methyl-1H-imidazole-2-thione
CID 81336213
6-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79284514
7-chloro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
CID 104836459

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-benzimidazole-2-thione (CID 104836493) is 7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-benzimidazole-2-thione is CN1CCN(C)C(Cn2c(=S)[nH]c3c(Cl)cccc32)C1.
What is the InChIKey of 7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is VLNSZSDNBWELJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4S/c1-17-6-7-18(2)10(8-17)9-19-12-5-3-4-11(15)13(12)16-14(19)20/h3-5,10H,6-9H2,1-2H3,(H,16,20).
What are the key properties of 7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-benzimidazole-2-thione?
7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 310.85 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 104836493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).