2-[3-(benzimidazol-1-ylmethyl)-2-methylphenyl]sulfanylethyl N-hydrazinyl-N'-methylcarbamimidothioate

C19H24N6S2 — CID 142063374

IUPAC2-[3-(benzimidazol-1-ylmethyl)-2-methylphenyl]sulfanylethyl N-hydrazinyl-N'-methylcarbamimidothioate
SMILESC/N=C(\NNN)SCCSc1cccc(Cn2cnc3ccccc32)c1C
InChIInChI=1S/C19H24N6S2/c1-14-15(12-25-13-22-16-7-3-4-8-17(16)25)6-5-9-18(14)26-10-11-27-19(21-2)23-24-20/h3-9,13,24H,10-12,20H2,1-2H3,(H,21,23)
InChIKeyLBIDWLSDUKSEIX-UHFFFAOYSA-N
MW400.58 g/mol
LogP3.17
Rot. Bonds7

About 2-[3-(benzimidazol-1-ylmethyl)-2-methylphenyl]sulfanylethyl N-hydrazinyl-N'-methylcarbamimidothioate

2-[3-(benzimidazol-1-ylmethyl)-2-methylphenyl]sulfanylethyl N-hydrazinyl-N'-methylcarbamimidothioate (PubChem CID 142063374) has the molecular formula C19H24N6S2 and a molecular weight of 400.58 g/mol. Its IUPAC name is 2-[3-(benzimidazol-1-ylmethyl)-2-methylphenyl]sulfanylethyl N-hydrazinyl-N'-methylcarbamimidothioate.

Molecular Properties

Compound Name2-[3-(benzimidazol-1-ylmethyl)-2-methylphenyl]sulfanylethyl N-hydrazinyl-N'-methylcarbamimidothioate
PubChem CID142063374
Molecular FormulaC19H24N6S2
Molecular Weight400.58 g/mol
Exact Mass400.15
IUPAC Name2-[3-(benzimidazol-1-ylmethyl)-2-methylphenyl]sulfanylethyl N-hydrazinyl-N'-methylcarbamimidothioate
SMILESC/N=C(\NNN)SCCSc1cccc(Cn2cnc3ccccc32)c1C
InChIInChI=1S/C19H24N6S2/c1-14-15(12-25-13-22-16-7-3-4-8-17(16)25)6-5-9-18(14)26-10-11-27-19(21-2)23-24-20/h3-9,13,24H,10-12,20H2,1-2H3,(H,21,23)
InChIKeyLBIDWLSDUKSEIX-UHFFFAOYSA-N
XLogP3.17
TPSA80.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.58
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2,5-dimethylphenyl)methyl]benzimidazole
CID 830340
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2-[2-methyl-3-(purin-9-ylmethyl)phenyl]sulfanylethyl N-phenylcarbamate
CID 70250729
3-(benzimidazol-1-ylmethyl)-2-bromoaniline
CID 114048546
3,5-bis(benzimidazol-1-ylmethyl)-2,4,6-trimethylaniline
CID 156644269
1-[(2-propoxyphenyl)methyl]benzimidazole
CID 15840178
4,5-bis(benzimidazol-1-ylmethyl)acridine
CID 102172067
4-(benzimidazol-1-ylmethyl)phenol
CID 6498815
1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazole
CID 830343
3-(benzimidazol-1-ylmethyl)pyridine-2-carboximidamide
CID 62894396
1-[(4-fluoro-2-methylphenyl)methyl]benzimidazole
CID 113411916
1-[[4-[(2S)-butan-2-yl]phenyl]methyl]benzimidazole
CID 40698685

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzimidazol-1-ylmethyl)-2-methylphenyl]sulfanylethyl N-hydrazinyl-N'-methylcarbamimidothioate?
The IUPAC name of 2-[3-(benzimidazol-1-ylmethyl)-2-methylphenyl]sulfanylethyl N-hydrazinyl-N'-methylcarbamimidothioate (CID 142063374) is 2-[3-(benzimidazol-1-ylmethyl)-2-methylphenyl]sulfanylethyl N-hydrazinyl-N'-methylcarbamimidothioate.
What is the SMILES notation for 2-[3-(benzimidazol-1-ylmethyl)-2-methylphenyl]sulfanylethyl N-hydrazinyl-N'-methylcarbamimidothioate?
The canonical SMILES for 2-[3-(benzimidazol-1-ylmethyl)-2-methylphenyl]sulfanylethyl N-hydrazinyl-N'-methylcarbamimidothioate is C/N=C(\NNN)SCCSc1cccc(Cn2cnc3ccccc32)c1C.
What is the InChIKey of 2-[3-(benzimidazol-1-ylmethyl)-2-methylphenyl]sulfanylethyl N-hydrazinyl-N'-methylcarbamimidothioate?
The InChIKey is LBIDWLSDUKSEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6S2/c1-14-15(12-25-13-22-16-7-3-4-8-17(16)25)6-5-9-18(14)26-10-11-27-19(21-2)23-24-20/h3-9,13,24H,10-12,20H2,1-2H3,(H,21,23).
What are the key properties of 2-[3-(benzimidazol-1-ylmethyl)-2-methylphenyl]sulfanylethyl N-hydrazinyl-N'-methylcarbamimidothioate?
2-[3-(benzimidazol-1-ylmethyl)-2-methylphenyl]sulfanylethyl N-hydrazinyl-N'-methylcarbamimidothioate has a molecular weight of 400.58 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzimidazol-1-ylmethyl)-2-methylphenyl]sulfanylethyl N-hydrazinyl-N'-methylcarbamimidothioate is sourced from PubChem (CID 142063374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).