4-[(1-methylindol-3-yl)methyl]-1,3-dihydrobenzimidazole-2-thione

C17H15N3S — CID 69458449

IUPAC4-[(1-methylindol-3-yl)methyl]-1,3-dihydrobenzimidazole-2-thione
SMILESCn1cc(Cc2cccc3[nH]c(=S)[nH]c23)c2ccccc21
InChIInChI=1S/C17H15N3S/c1-20-10-12(13-6-2-3-8-15(13)20)9-11-5-4-7-14-16(11)19-17(21)18-14/h2-8,10H,9H2,1H3,(H2,18,19,21)
InChIKeyFRKPGAIQPCCMAT-UHFFFAOYSA-N
MW293.40 g/mol
LogP4.31
Rot. Bonds2

About 4-[(1-methylindol-3-yl)methyl]-1,3-dihydrobenzimidazole-2-thione

4-[(1-methylindol-3-yl)methyl]-1,3-dihydrobenzimidazole-2-thione (PubChem CID 69458449) has the molecular formula C17H15N3S and a molecular weight of 293.40 g/mol. Its IUPAC name is 4-[(1-methylindol-3-yl)methyl]-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name4-[(1-methylindol-3-yl)methyl]-1,3-dihydrobenzimidazole-2-thione
PubChem CID69458449
Molecular FormulaC17H15N3S
Molecular Weight293.40 g/mol
Exact Mass293.10
IUPAC Name4-[(1-methylindol-3-yl)methyl]-1,3-dihydrobenzimidazole-2-thione
SMILESCn1cc(Cc2cccc3[nH]c(=S)[nH]c23)c2ccccc21
InChIInChI=1S/C17H15N3S/c1-20-10-12(13-6-2-3-8-15(13)20)9-11-5-4-7-14-16(11)19-17(21)18-14/h2-8,10H,9H2,1H3,(H2,18,19,21)
InChIKeyFRKPGAIQPCCMAT-UHFFFAOYSA-N
XLogP4.31
TPSA36.51 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-ethylphenyl)methyl]-1-methylindole
CID 162400454
2-[(1-methylindol-3-yl)methyl]-1H-benzimidazole
CID 141019413
3-(methoxymethyl)-1-methylindole
CID 18711466
3-(2-bromoethyl)-1-methylindole
CID 13153306
4-amino-5-[(1-methylindol-3-yl)methyl]-1,2-oxazol-3-one
CID 82386466
N-methyl-N'-[(1-methylindol-3-yl)methyl]methanediamine
CID 115226846
3-decyl-1-methylindole
CID 10802084
6-(1-methylindol-3-yl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 146673831
3-benzyl-1-methylquinolin-4-one
CID 10988673
N,N'-dimethyl-N,N'-bis[(1-methylindol-3-yl)methyl]propane-1,3-diamine
CID 140589591
1,3-dihydrobenzimidazole-2-thione;zinc
CID 66599268
3-[2-(1-methylindol-3-yl)ethyl]-1H-pyrido[3,2-d]pyrimidine-2,4-dione
CID 167942471

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylindol-3-yl)methyl]-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 4-[(1-methylindol-3-yl)methyl]-1,3-dihydrobenzimidazole-2-thione (CID 69458449) is 4-[(1-methylindol-3-yl)methyl]-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 4-[(1-methylindol-3-yl)methyl]-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 4-[(1-methylindol-3-yl)methyl]-1,3-dihydrobenzimidazole-2-thione is Cn1cc(Cc2cccc3[nH]c(=S)[nH]c23)c2ccccc21.
What is the InChIKey of 4-[(1-methylindol-3-yl)methyl]-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is FRKPGAIQPCCMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3S/c1-20-10-12(13-6-2-3-8-15(13)20)9-11-5-4-7-14-16(11)19-17(21)18-14/h2-8,10H,9H2,1H3,(H2,18,19,21).
What are the key properties of 4-[(1-methylindol-3-yl)methyl]-1,3-dihydrobenzimidazole-2-thione?
4-[(1-methylindol-3-yl)methyl]-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 293.40 g/mol, XLogP of 4.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylindol-3-yl)methyl]-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 69458449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).