5-methyl-3-(2-prop-2-ynylsulfanylethyl)-1H-benzimidazole-2-thione

C13H14N2S2 — CID 106431411

IUPAC5-methyl-3-(2-prop-2-ynylsulfanylethyl)-1H-benzimidazole-2-thione
SMILESC#CCSCCn1c(=S)[nH]c2ccc(C)cc21
InChIInChI=1S/C13H14N2S2/c1-3-7-17-8-6-15-12-9-10(2)4-5-11(12)14-13(15)16/h1,4-5,9H,6-8H2,2H3,(H,14,16)
InChIKeyWAZZDBWCKKKVMZ-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.37
Rot. Bonds4

About 5-methyl-3-(2-prop-2-ynylsulfanylethyl)-1H-benzimidazole-2-thione

5-methyl-3-(2-prop-2-ynylsulfanylethyl)-1H-benzimidazole-2-thione (PubChem CID 106431411) has the molecular formula C13H14N2S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is 5-methyl-3-(2-prop-2-ynylsulfanylethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-(2-prop-2-ynylsulfanylethyl)-1H-benzimidazole-2-thione
PubChem CID106431411
Molecular FormulaC13H14N2S2
Molecular Weight262.40 g/mol
Exact Mass262.06
IUPAC Name5-methyl-3-(2-prop-2-ynylsulfanylethyl)-1H-benzimidazole-2-thione
SMILESC#CCSCCn1c(=S)[nH]c2ccc(C)cc21
InChIInChI=1S/C13H14N2S2/c1-3-7-17-8-6-15-12-9-10(2)4-5-11(12)14-13(15)16/h1,4-5,9H,6-8H2,2H3,(H,14,16)
InChIKeyWAZZDBWCKKKVMZ-UHFFFAOYSA-N
XLogP3.37
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-prop-2-ynylsulfanylethyl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 106431456
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-1H-benzimidazole-2-thione
CID 114537977
5-methyl-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520864
3-[2-(5-bromothiophen-2-yl)ethyl]-5-methyl-1H-benzimidazole-2-thione
CID 106034797
5-methyl-3-(2-methylprop-2-enyl)-1H-benzimidazole-2-thione
CID 114617910
3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-benzimidazole-2-thione
CID 114126799
5-bromo-3-(2-methylsulfanylethyl)-1H-benzimidazole-2-thione
CID 65347295
5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419382
5-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034332
1,1-dimethyl-3-[2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]urea
CID 83114545
5-methyl-3-[(1-propylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 114101043
5-methyl-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 114186474

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-prop-2-ynylsulfanylethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-methyl-3-(2-prop-2-ynylsulfanylethyl)-1H-benzimidazole-2-thione (CID 106431411) is 5-methyl-3-(2-prop-2-ynylsulfanylethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-methyl-3-(2-prop-2-ynylsulfanylethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-methyl-3-(2-prop-2-ynylsulfanylethyl)-1H-benzimidazole-2-thione is C#CCSCCn1c(=S)[nH]c2ccc(C)cc21.
What is the InChIKey of 5-methyl-3-(2-prop-2-ynylsulfanylethyl)-1H-benzimidazole-2-thione?
The InChIKey is WAZZDBWCKKKVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S2/c1-3-7-17-8-6-15-12-9-10(2)4-5-11(12)14-13(15)16/h1,4-5,9H,6-8H2,2H3,(H,14,16).
What are the key properties of 5-methyl-3-(2-prop-2-ynylsulfanylethyl)-1H-benzimidazole-2-thione?
5-methyl-3-(2-prop-2-ynylsulfanylethyl)-1H-benzimidazole-2-thione has a molecular weight of 262.40 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-prop-2-ynylsulfanylethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 106431411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).