5-[(4-methylphenoxy)methylamino]-1,3-dihydrobenzimidazole-2-thione

C15H15N3OS — CID 21306131

IUPAC5-[(4-methylphenoxy)methylamino]-1,3-dihydrobenzimidazole-2-thione
SMILESCc1ccc(OCNc2ccc3[nH]c(=S)[nH]c3c2)cc1
InChIInChI=1S/C15H15N3OS/c1-10-2-5-12(6-3-10)19-9-16-11-4-7-13-14(8-11)18-15(20)17-13/h2-8,16H,9H2,1H3,(H2,17,18,20)
InChIKeyLFWFQURYEHBCRY-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.98
Rot. Bonds4

About 5-[(4-methylphenoxy)methylamino]-1,3-dihydrobenzimidazole-2-thione

5-[(4-methylphenoxy)methylamino]-1,3-dihydrobenzimidazole-2-thione (PubChem CID 21306131) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 5-[(4-methylphenoxy)methylamino]-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-[(4-methylphenoxy)methylamino]-1,3-dihydrobenzimidazole-2-thione
PubChem CID21306131
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name5-[(4-methylphenoxy)methylamino]-1,3-dihydrobenzimidazole-2-thione
SMILESCc1ccc(OCNc2ccc3[nH]c(=S)[nH]c3c2)cc1
InChIInChI=1S/C15H15N3OS/c1-10-2-5-12(6-3-10)19-9-16-11-4-7-13-14(8-11)18-15(20)17-13/h2-8,16H,9H2,1H3,(H2,17,18,20)
InChIKeyLFWFQURYEHBCRY-UHFFFAOYSA-N
XLogP3.98
TPSA52.84 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-propoxy-1,3-dihydrobenzimidazole-2-thione
CID 14902017
5-[(4-ethoxyphenyl)methyl]-1,3-dihydrobenzimidazole-2-thione
CID 19812007
5-[(4-methylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 755955
5-propan-2-yloxy-1,3-dihydrobenzimidazole-2-thione
CID 18966959
1-ethoxy-4-methylbenzene;5-methyl-1,3-dihydrobenzimidazol-2-one
CID 157345217
4-methyl-N-[2-(4-methylphenoxy)ethyl]aniline
CID 4072797
6-[(5-methyl-2-pyridinyl)methylamino]-1,4-dihydroquinoxaline-2,3-dione
CID 81307955
5-[(3,5-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 60688526
3,4-difluoro-N-[2-(4-methylphenoxy)ethyl]aniline
CID 82096625
N-ethyl-N'-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanediamide
CID 99637430
3,4-difluoro-N-[3-(4-methylphenoxy)propyl]aniline
CID 82096628
5-[(2,4,6-trimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 28622210

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenoxy)methylamino]-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-[(4-methylphenoxy)methylamino]-1,3-dihydrobenzimidazole-2-thione (CID 21306131) is 5-[(4-methylphenoxy)methylamino]-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-[(4-methylphenoxy)methylamino]-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-[(4-methylphenoxy)methylamino]-1,3-dihydrobenzimidazole-2-thione is Cc1ccc(OCNc2ccc3[nH]c(=S)[nH]c3c2)cc1.
What is the InChIKey of 5-[(4-methylphenoxy)methylamino]-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is LFWFQURYEHBCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-10-2-5-12(6-3-10)19-9-16-11-4-7-13-14(8-11)18-15(20)17-13/h2-8,16H,9H2,1H3,(H2,17,18,20).
What are the key properties of 5-[(4-methylphenoxy)methylamino]-1,3-dihydrobenzimidazole-2-thione?
5-[(4-methylphenoxy)methylamino]-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 285.37 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenoxy)methylamino]-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 21306131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).