3-[[[1-(difluoromethyl)benzimidazol-2-yl]methyl-methylamino]methyl]-1,3-benzoxazole-2-thione

C18H16F2N4OS — CID 25330180

IUPAC3-[[[1-(difluoromethyl)benzimidazol-2-yl]methyl-methylamino]methyl]-1,3-benzoxazole-2-thione
SMILESCN(Cc1nc2ccccc2n1C(F)F)Cn1c(=S)oc2ccccc21
InChIInChI=1S/C18H16F2N4OS/c1-22(11-23-14-8-4-5-9-15(14)25-18(23)26)10-16-21-12-6-2-3-7-13(12)24(16)17(19)20/h2-9,17H,10-11H2,1H3
InChIKeyNTRJKJOUYAKVAJ-UHFFFAOYSA-N
MW374.42 g/mol
LogP4.80
Rot. Bonds5

About 3-[[[1-(difluoromethyl)benzimidazol-2-yl]methyl-methylamino]methyl]-1,3-benzoxazole-2-thione

3-[[[1-(difluoromethyl)benzimidazol-2-yl]methyl-methylamino]methyl]-1,3-benzoxazole-2-thione (PubChem CID 25330180) has the molecular formula C18H16F2N4OS and a molecular weight of 374.42 g/mol. Its IUPAC name is 3-[[[1-(difluoromethyl)benzimidazol-2-yl]methyl-methylamino]methyl]-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name3-[[[1-(difluoromethyl)benzimidazol-2-yl]methyl-methylamino]methyl]-1,3-benzoxazole-2-thione
PubChem CID25330180
Molecular FormulaC18H16F2N4OS
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name3-[[[1-(difluoromethyl)benzimidazol-2-yl]methyl-methylamino]methyl]-1,3-benzoxazole-2-thione
SMILESCN(Cc1nc2ccccc2n1C(F)F)Cn1c(=S)oc2ccccc21
InChIInChI=1S/C18H16F2N4OS/c1-22(11-23-14-8-4-5-9-15(14)25-18(23)26)10-16-21-12-6-2-3-7-13(12)24(16)17(19)20/h2-9,17H,10-11H2,1H3
InChIKeyNTRJKJOUYAKVAJ-UHFFFAOYSA-N
XLogP4.80
TPSA39.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.80
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 3-[[[1-(difluoromethyl)benzimidazol-2-yl]methyl-methylamino]methyl]-1,3-benzoxazole-2-thione?
The IUPAC name of 3-[[[1-(difluoromethyl)benzimidazol-2-yl]methyl-methylamino]methyl]-1,3-benzoxazole-2-thione (CID 25330180) is 3-[[[1-(difluoromethyl)benzimidazol-2-yl]methyl-methylamino]methyl]-1,3-benzoxazole-2-thione.
What is the SMILES notation for 3-[[[1-(difluoromethyl)benzimidazol-2-yl]methyl-methylamino]methyl]-1,3-benzoxazole-2-thione?
The canonical SMILES for 3-[[[1-(difluoromethyl)benzimidazol-2-yl]methyl-methylamino]methyl]-1,3-benzoxazole-2-thione is CN(Cc1nc2ccccc2n1C(F)F)Cn1c(=S)oc2ccccc21.
What is the InChIKey of 3-[[[1-(difluoromethyl)benzimidazol-2-yl]methyl-methylamino]methyl]-1,3-benzoxazole-2-thione?
The InChIKey is NTRJKJOUYAKVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4OS/c1-22(11-23-14-8-4-5-9-15(14)25-18(23)26)10-16-21-12-6-2-3-7-13(12)24(16)17(19)20/h2-9,17H,10-11H2,1H3.
What are the key properties of 3-[[[1-(difluoromethyl)benzimidazol-2-yl]methyl-methylamino]methyl]-1,3-benzoxazole-2-thione?
3-[[[1-(difluoromethyl)benzimidazol-2-yl]methyl-methylamino]methyl]-1,3-benzoxazole-2-thione has a molecular weight of 374.42 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(difluoromethyl)benzimidazol-2-yl]methyl-methylamino]methyl]-1,3-benzoxazole-2-thione is sourced from PubChem (CID 25330180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).