1-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione

C18H21N3OS — CID 29429707

IUPAC1-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione
SMILESCOc1cccc(CN(C)Cn2c(=S)n(C)c3ccccc32)c1
InChIInChI=1S/C18H21N3OS/c1-19(12-14-7-6-8-15(11-14)22-3)13-21-17-10-5-4-9-16(17)20(2)18(21)23/h4-11H,12-13H2,1-3H3
InChIKeySTWKBDZSHTWXAN-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.81
Rot. Bonds5

About 1-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione

1-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione (PubChem CID 29429707) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione.

Molecular Properties

Compound Name1-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione
PubChem CID29429707
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name1-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione
SMILESCOc1cccc(CN(C)Cn2c(=S)n(C)c3ccccc32)c1
InChIInChI=1S/C18H21N3OS/c1-19(12-14-7-6-8-15(11-14)22-3)13-21-17-10-5-4-9-16(17)20(2)18(21)23/h4-11H,12-13H2,1-3H3
InChIKeySTWKBDZSHTWXAN-UHFFFAOYSA-N
XLogP3.81
TPSA22.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione
CID 27082496
1-methyl-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione
CID 31388003
1-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-N-methylmethanamine
CID 22070460
N-[(3-methoxyphenyl)methyl]-N,1-dimethylbenzimidazol-2-amine
CID 171329079
6-[(3-methoxyphenyl)methyl-methylamino]hexan-1-ol
CID 103737738
N-[(2,5-difluorophenyl)methyl]-1-(3-methoxyphenyl)-N-methylmethanamine
CID 171329064
1-(difluoromethyl)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]benzimidazole-2-thione
CID 18141973
2-[[(3-methoxyphenyl)methyl-methylamino]methyl]benzonitrile
CID 60646313
N-[(3-methoxyphenyl)methyl]-N-methylaniline
CID 66916764
4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one
CID 60648128
3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 61417614
1-(difluoromethyl)-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione
CID 31978461

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione?
The IUPAC name of 1-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione (CID 29429707) is 1-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione.
What is the SMILES notation for 1-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione?
The canonical SMILES for 1-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione is COc1cccc(CN(C)Cn2c(=S)n(C)c3ccccc32)c1.
What is the InChIKey of 1-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione?
The InChIKey is STWKBDZSHTWXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-19(12-14-7-6-8-15(11-14)22-3)13-21-17-10-5-4-9-16(17)20(2)18(21)23/h4-11H,12-13H2,1-3H3.
What are the key properties of 1-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione?
1-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione has a molecular weight of 327.45 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione is sourced from PubChem (CID 29429707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).