5-bromo-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione

C12H13BrN2O2S2 — CID 81040121

IUPAC5-bromo-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESO=S1(=O)CCCC1Cn1c(=S)[nH]c2ccc(Br)cc21
InChIInChI=1S/C12H13BrN2O2S2/c13-8-3-4-10-11(6-8)15(12(18)14-10)7-9-2-1-5-19(9,16)17/h3-4,6,9H,1-2,5,7H2,(H,14,18)
InChIKeyMVRAFSNLAGOWNB-UHFFFAOYSA-N
MW361.29 g/mol
LogP3.04
Rot. Bonds2

About 5-bromo-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione

5-bromo-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 81040121) has the molecular formula C12H13BrN2O2S2 and a molecular weight of 361.29 g/mol. Its IUPAC name is 5-bromo-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID81040121
Molecular FormulaC12H13BrN2O2S2
Molecular Weight361.29 g/mol
Exact Mass359.96
IUPAC Name5-bromo-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESO=S1(=O)CCCC1Cn1c(=S)[nH]c2ccc(Br)cc21
InChIInChI=1S/C12H13BrN2O2S2/c13-8-3-4-10-11(6-8)15(12(18)14-10)7-9-2-1-5-19(9,16)17/h3-4,6,9H,1-2,5,7H2,(H,14,18)
InChIKeyMVRAFSNLAGOWNB-UHFFFAOYSA-N
XLogP3.04
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromophenyl)tetrahydro-1H-thieno[3,4-d]imidazole-2(3H)-thione 5,5-dioxide
CID 3706031
1-(3-Bromophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea
CID 4362572
1-(4-bromo-2-fluorophenyl)tetrahydro-1H-thieno[3,4-d]imidazole-2(3H)-thione 5,5-dioxide
CID 16394795
(3aS,6aS)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022761
(3aR,6aS)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022762
(3aS,6aR)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022763
(3aR,6aR)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022764
3-(1,1-dioxothiolan-3-yl)-6-fluoro-1H-benzimidazole-2-thione
CID 43659906
3-[(1,1-dioxothiolan-3-yl)methyl]-7-fluoro-1H-benzimidazole-2-thione
CID 55039671
3-(1,1-dioxothiolan-3-yl)-5-fluoro-1H-benzimidazole-2-thione
CID 55067499
3-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 55068114
3-(1,1-dioxothiolan-3-yl)-4,5-difluoro-1H-benzimidazole-2-thione
CID 55085883

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione (CID 81040121) is 5-bromo-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione is O=S1(=O)CCCC1Cn1c(=S)[nH]c2ccc(Br)cc21.
What is the InChIKey of 5-bromo-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is MVRAFSNLAGOWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S2/c13-8-3-4-10-11(6-8)15(12(18)14-10)7-9-2-1-5-19(9,16)17/h3-4,6,9H,1-2,5,7H2,(H,14,18).
What are the key properties of 5-bromo-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione?
5-bromo-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 361.29 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 81040121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).