3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-methyl-1H-benzimidazole-2-thione

C14H21N3OS — CID 115551894

IUPAC3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-methyl-1H-benzimidazole-2-thione
SMILESCOCCN(C)CCn1c(=S)[nH]c2cccc(C)c21
InChIInChI=1S/C14H21N3OS/c1-11-5-4-6-12-13(11)17(14(19)15-12)8-7-16(2)9-10-18-3/h4-6H,7-10H2,1-3H3,(H,15,19)
InChIKeyROJQESZSFDNFOO-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.59
Rot. Bonds6

About 3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-methyl-1H-benzimidazole-2-thione

3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-methyl-1H-benzimidazole-2-thione (PubChem CID 115551894) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-methyl-1H-benzimidazole-2-thione
PubChem CID115551894
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-methyl-1H-benzimidazole-2-thione
SMILESCOCCN(C)CCn1c(=S)[nH]c2cccc(C)c21
InChIInChI=1S/C14H21N3OS/c1-11-5-4-6-12-13(11)17(14(19)15-12)8-7-16(2)9-10-18-3/h4-6H,7-10H2,1-3H3,(H,15,19)
InChIKeyROJQESZSFDNFOO-UHFFFAOYSA-N
XLogP2.59
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-methyl-1H-benzimidazole-2-thione (CID 115551894) is 3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-methyl-1H-benzimidazole-2-thione is COCCN(C)CCn1c(=S)[nH]c2cccc(C)c21.
What is the InChIKey of 3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-methyl-1H-benzimidazole-2-thione?
The InChIKey is ROJQESZSFDNFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-11-5-4-6-12-13(11)17(14(19)15-12)8-7-16(2)9-10-18-3/h4-6H,7-10H2,1-3H3,(H,15,19).
What are the key properties of 3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-methyl-1H-benzimidazole-2-thione?
3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-methyl-1H-benzimidazole-2-thione has a molecular weight of 279.41 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 115551894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).