1-butyl-3-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]benzimidazole-2-thione

C19H26N4OS — CID 55626998

IUPAC1-butyl-3-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]benzimidazole-2-thione
SMILESCCCCn1c(=S)n(CN(C)Cc2c(C)noc2C)c2ccccc21
InChIInChI=1S/C19H26N4OS/c1-5-6-11-22-17-9-7-8-10-18(17)23(19(22)25)13-21(4)12-16-14(2)20-24-15(16)3/h7-10H,5-6,11-13H2,1-4H3
InChIKeyBPJPNHUFIFJZCI-UHFFFAOYSA-N
MW358.51 g/mol
LogP4.67
Rot. Bonds7

About 1-butyl-3-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]benzimidazole-2-thione

1-butyl-3-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]benzimidazole-2-thione (PubChem CID 55626998) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-butyl-3-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]benzimidazole-2-thione.

Molecular Properties

Compound Name1-butyl-3-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]benzimidazole-2-thione
PubChem CID55626998
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name1-butyl-3-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]benzimidazole-2-thione
SMILESCCCCn1c(=S)n(CN(C)Cc2c(C)noc2C)c2ccccc21
InChIInChI=1S/C19H26N4OS/c1-5-6-11-22-17-9-7-8-10-18(17)23(19(22)25)13-21(4)12-16-14(2)20-24-15(16)3/h7-10H,5-6,11-13H2,1-4H3
InChIKeyBPJPNHUFIFJZCI-UHFFFAOYSA-N
XLogP4.67
TPSA39.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-butyl-3-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]benzimidazole-2-thione?
The IUPAC name of 1-butyl-3-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]benzimidazole-2-thione (CID 55626998) is 1-butyl-3-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]benzimidazole-2-thione.
What is the SMILES notation for 1-butyl-3-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]benzimidazole-2-thione?
The canonical SMILES for 1-butyl-3-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]benzimidazole-2-thione is CCCCn1c(=S)n(CN(C)Cc2c(C)noc2C)c2ccccc21.
What is the InChIKey of 1-butyl-3-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]benzimidazole-2-thione?
The InChIKey is BPJPNHUFIFJZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-5-6-11-22-17-9-7-8-10-18(17)23(19(22)25)13-21(4)12-16-14(2)20-24-15(16)3/h7-10H,5-6,11-13H2,1-4H3.
What are the key properties of 1-butyl-3-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]benzimidazole-2-thione?
1-butyl-3-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]benzimidazole-2-thione has a molecular weight of 358.51 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]benzimidazole-2-thione is sourced from PubChem (CID 55626998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).