1-(3-methylphenyl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione

C21H26N3S+ — CID 7911179

IUPAC1-(3-methylphenyl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione
SMILESCc1cccc(-n2c(=S)n(C[NH+]3CCC(C)CC3)c3ccccc32)c1
InChIInChI=1S/C21H25N3S/c1-16-10-12-22(13-11-16)15-23-19-8-3-4-9-20(19)24(21(23)25)18-7-5-6-17(2)14-18/h3-9,14,16H,10-13,15H2,1-2H3/p+1
InChIKeyXVKBPTSRUXCCHA-UHFFFAOYSA-O
MW352.53 g/mol
LogP3.74
Rot. Bonds3

About 1-(3-methylphenyl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione

1-(3-methylphenyl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione (PubChem CID 7911179) has the molecular formula C21H26N3S+ and a molecular weight of 352.53 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione
PubChem CID7911179
Molecular FormulaC21H26N3S+
Molecular Weight352.53 g/mol
Exact Mass352.18
IUPAC Name1-(3-methylphenyl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione
SMILESCc1cccc(-n2c(=S)n(C[NH+]3CCC(C)CC3)c3ccccc32)c1
InChIInChI=1S/C21H25N3S/c1-16-10-12-22(13-11-16)15-23-19-8-3-4-9-20(19)24(21(23)25)18-7-5-6-17(2)14-18/h3-9,14,16H,10-13,15H2,1-2H3/p+1
InChIKeyXVKBPTSRUXCCHA-UHFFFAOYSA-O
XLogP3.74
TPSA14.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.53
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione
CID 6980475
methyl (3S)-2-[[3-(3-methylphenyl)-2-sulfanylidenebenzimidazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 2078009
ethane;9-(3-methylphenyl)carbazole
CID 143904684
4-ethyl-5-(2-methylphenyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9193591
2,5-dimethyl-1-(3-methylphenyl)pyrrolidine
CID 90931230
4-(3-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100943490
methylcyclopentane;1,3-xylene
CID 142361462
ethane;methylcyclopropane;1,3-xylene
CID 142338532
N-cyclopropyl-5-methyl-1-(3-methylphenyl)piperidin-3-amine
CID 83991728
[4-[[3-methyl-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 9331502
1,4-dimethylcyclohexane;1-fluoro-3-methylbenzene
CID 143126796
3-(3-methylphenyl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]quinazoline-2,4-dione
CID 22429437

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione?
The IUPAC name of 1-(3-methylphenyl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione (CID 7911179) is 1-(3-methylphenyl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione?
The canonical SMILES for 1-(3-methylphenyl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione is Cc1cccc(-n2c(=S)n(C[NH+]3CCC(C)CC3)c3ccccc32)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione?
The InChIKey is XVKBPTSRUXCCHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3S/c1-16-10-12-22(13-11-16)15-23-19-8-3-4-9-20(19)24(21(23)25)18-7-5-6-17(2)14-18/h3-9,14,16H,10-13,15H2,1-2H3/p+1.
What are the key properties of 1-(3-methylphenyl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione?
1-(3-methylphenyl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione has a molecular weight of 352.53 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione is sourced from PubChem (CID 7911179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).