6'-bromo-4-methylspiro[1H-imidazole-2,4'-2,3-dihydrochromene]-5-thione

C12H11BrN2OS — CID 86667268

IUPAC6'-bromo-4-methylspiro[1H-imidazole-2,4'-2,3-dihydrochromene]-5-thione
SMILESCC1=NC2(CCOc3ccc(Br)cc32)NC1=S
InChIInChI=1S/C12H11BrN2OS/c1-7-11(17)15-12(14-7)4-5-16-10-3-2-8(13)6-9(10)12/h2-3,6H,4-5H2,1H3,(H,15,17)
InChIKeyAWSZJNXEMQQYBL-UHFFFAOYSA-N
MW311.20 g/mol
LogP2.78
Rot. Bonds

About 6'-bromo-4-methylspiro[1H-imidazole-2,4'-2,3-dihydrochromene]-5-thione

6'-bromo-4-methylspiro[1H-imidazole-2,4'-2,3-dihydrochromene]-5-thione (PubChem CID 86667268) has the molecular formula C12H11BrN2OS and a molecular weight of 311.20 g/mol. Its IUPAC name is 6'-bromo-4-methylspiro[1H-imidazole-2,4'-2,3-dihydrochromene]-5-thione.

Molecular Properties

Compound Name6'-bromo-4-methylspiro[1H-imidazole-2,4'-2,3-dihydrochromene]-5-thione
PubChem CID86667268
Molecular FormulaC12H11BrN2OS
Molecular Weight311.20 g/mol
Exact Mass309.98
IUPAC Name6'-bromo-4-methylspiro[1H-imidazole-2,4'-2,3-dihydrochromene]-5-thione
SMILESCC1=NC2(CCOc3ccc(Br)cc32)NC1=S
InChIInChI=1S/C12H11BrN2OS/c1-7-11(17)15-12(14-7)4-5-16-10-3-2-8(13)6-9(10)12/h2-3,6H,4-5H2,1H3,(H,15,17)
InChIKeyAWSZJNXEMQQYBL-UHFFFAOYSA-N
XLogP2.78
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromospiro[2,3-dihydrochromene-4,3'-pyrrolidine]
CID 82625302
6-bromo-4-methyl-2,3-dihydrochromene-4-carboxylic acid
CID 84730081
6'-bromospiro[1,3-dihydroquinazoline-4,4'-2,3-dihydrochromene]-2-one
CID 56652424
6-bromo-4,4-bis(propylsulfanyl)-2,3-dihydrochromene
CID 57107782
CID 88539519
CID 88539519
2-(6-bromo-4-hydroxy-2,3-dihydrochromen-4-yl)acetic acid
CID 83763635
(4R)-6-bromo-6',6'-difluorospiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-3'-amine
CID 71059576
6-bromo-4,4-dimethyl-3H-1,3-benzoxazine-2-thione
CID 87064570
(4S)-7-bromo-4-trimethylsilyloxy-2,3-dihydrochromene-4-carbonitrile
CID 124674921
7'-bromospiro[1,3-dioxolane-2,4'-2,3-dihydrochromene]
CID 18996063
10-bromo-2'-methylspiro[3,4,6,7-tetrahydro-2H-1,5-benzodioxecine-8,5'-6H-1,2,4-oxadiazine]-3'-amine
CID 90956526
4-amino-2-(3-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-thione
CID 87177926

Frequently Asked Questions

What is the IUPAC name of 6'-bromo-4-methylspiro[1H-imidazole-2,4'-2,3-dihydrochromene]-5-thione?
The IUPAC name of 6'-bromo-4-methylspiro[1H-imidazole-2,4'-2,3-dihydrochromene]-5-thione (CID 86667268) is 6'-bromo-4-methylspiro[1H-imidazole-2,4'-2,3-dihydrochromene]-5-thione.
What is the SMILES notation for 6'-bromo-4-methylspiro[1H-imidazole-2,4'-2,3-dihydrochromene]-5-thione?
The canonical SMILES for 6'-bromo-4-methylspiro[1H-imidazole-2,4'-2,3-dihydrochromene]-5-thione is CC1=NC2(CCOc3ccc(Br)cc32)NC1=S.
What is the InChIKey of 6'-bromo-4-methylspiro[1H-imidazole-2,4'-2,3-dihydrochromene]-5-thione?
The InChIKey is AWSZJNXEMQQYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2OS/c1-7-11(17)15-12(14-7)4-5-16-10-3-2-8(13)6-9(10)12/h2-3,6H,4-5H2,1H3,(H,15,17).
What are the key properties of 6'-bromo-4-methylspiro[1H-imidazole-2,4'-2,3-dihydrochromene]-5-thione?
6'-bromo-4-methylspiro[1H-imidazole-2,4'-2,3-dihydrochromene]-5-thione has a molecular weight of 311.20 g/mol, XLogP of 2.78, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-bromo-4-methylspiro[1H-imidazole-2,4'-2,3-dihydrochromene]-5-thione is sourced from PubChem (CID 86667268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).