4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-dihydroimidazole-2-thione

C11H9N3OS — CID 116879611

IUPAC4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-dihydroimidazole-2-thione
SMILESCc1nc2cc(-c3c[nH]c(=S)[nH]3)ccc2o1
InChIInChI=1S/C11H9N3OS/c1-6-13-8-4-7(2-3-10(8)15-6)9-5-12-11(16)14-9/h2-5H,1H3,(H2,12,14,16)
InChIKeyDFHCPEXHGGDHQB-UHFFFAOYSA-N
MW231.28 g/mol
LogP3.19
Rot. Bonds1

About 4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-dihydroimidazole-2-thione

4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-dihydroimidazole-2-thione (PubChem CID 116879611) has the molecular formula C11H9N3OS and a molecular weight of 231.28 g/mol. Its IUPAC name is 4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-dihydroimidazole-2-thione
PubChem CID116879611
Molecular FormulaC11H9N3OS
Molecular Weight231.28 g/mol
Exact Mass231.05
IUPAC Name4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-dihydroimidazole-2-thione
SMILESCc1nc2cc(-c3c[nH]c(=S)[nH]3)ccc2o1
InChIInChI=1S/C11H9N3OS/c1-6-13-8-4-7(2-3-10(8)15-6)9-5-12-11(16)14-9/h2-5H,1H3,(H2,12,14,16)
InChIKeyDFHCPEXHGGDHQB-UHFFFAOYSA-N
XLogP3.19
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-1H-pyrrol-3-yl]methanol
CID 116828786
3-[5-(2-methyl-1,3-benzoxazol-5-yl)-1H-imidazol-2-yl]propan-1-amine
CID 116876940
3-(2-methyl-1,3-benzoxazol-5-yl)-1,2-oxazol-5-amine
CID 82492852
2-amino-4-(2-methyl-1,3-benzoxazol-5-yl)phenol
CID 58946383
5-chloro-2-methyl-1,3-benzoxazole
CID 29510
2-methyl-1,3-benzoxazol-5-ol
CID 10888073
2-methyl-1,3-benzoxazole-5-thiol
CID 83529189
N-methyl-4-(2-methyl-1,3-benzoxazol-5-yl)pyrimidin-2-amine
CID 116900562
5-[2-(bromomethyl)-1,3-thiazol-4-yl]-2-methyl-1,3-benzoxazole
CID 116970349
2-methyl-5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
CID 53140993
5-[2-(azetidin-3-yl)pyrimidin-4-yl]-2-methyl-1,3-benzoxazole
CID 116898738
2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-thiol
CID 116889685

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-dihydroimidazole-2-thione (CID 116879611) is 4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-dihydroimidazole-2-thione is Cc1nc2cc(-c3c[nH]c(=S)[nH]3)ccc2o1.
What is the InChIKey of 4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-dihydroimidazole-2-thione?
The InChIKey is DFHCPEXHGGDHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3OS/c1-6-13-8-4-7(2-3-10(8)15-6)9-5-12-11(16)14-9/h2-5H,1H3,(H2,12,14,16).
What are the key properties of 4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-dihydroimidazole-2-thione?
4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-dihydroimidazole-2-thione has a molecular weight of 231.28 g/mol, XLogP of 3.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 116879611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).