[(3-bromophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide

C8H7BrN2OS — CID 90430313

IUPAC[(3-bromophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCS(=O)(=NC#N)c1cccc(Br)c1
InChIInChI=1S/C8H7BrN2OS/c1-13(12,11-6-10)8-4-2-3-7(9)5-8/h2-5H,1H3
InChIKeyDEJQTWGPBZWMPR-UHFFFAOYSA-N
MW259.13 g/mol
LogP2.39
Rot. Bonds1

About [(3-bromophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide

[(3-bromophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 90430313) has the molecular formula C8H7BrN2OS and a molecular weight of 259.13 g/mol. Its IUPAC name is [(3-bromophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[(3-bromophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide
PubChem CID90430313
Molecular FormulaC8H7BrN2OS
Molecular Weight259.13 g/mol
Exact Mass257.95
IUPAC Name[(3-bromophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCS(=O)(=NC#N)c1cccc(Br)c1
InChIInChI=1S/C8H7BrN2OS/c1-13(12,11-6-10)8-4-2-3-7(9)5-8/h2-5H,1H3
InChIKeyDEJQTWGPBZWMPR-UHFFFAOYSA-N
XLogP2.39
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromophenyl)sulfonylbutanenitrile
CID 62803557
3-bromo-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide
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lithium 3-bromobenzenesulfonate
CID 139842272
methyl 3-bromobenzenesulfonate
CID 21222348
3-bromo-N-(1-cyanobutan-2-yl)benzenesulfonamide
CID 62648307
N-(3-bromophenyl)iminomethanesulfonamide
CID 162405145
3-bromo-N-methyl-N-propylbenzenesulfonamide
CID 60823312
3-bromo-N-(2-bromoethyl)-N-methylbenzenesulfonamide
CID 80668985
1-bromo-3-(difluoromethylsulfonyl)benzene
CID 102538433
3-bromo-N-(3-cyanopropyl)benzenesulfonamide
CID 62665683
3-[(3-bromophenyl)sulfonylmethyl]-4-fluorobenzonitrile
CID 64692867
2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 60641755

Frequently Asked Questions

What is the IUPAC name of [(3-bromophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [(3-bromophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide (CID 90430313) is [(3-bromophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [(3-bromophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [(3-bromophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide is CS(=O)(=NC#N)c1cccc(Br)c1.
What is the InChIKey of [(3-bromophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is DEJQTWGPBZWMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2OS/c1-13(12,11-6-10)8-4-2-3-7(9)5-8/h2-5H,1H3.
What are the key properties of [(3-bromophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide?
[(3-bromophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 259.13 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-bromophenyl)-methyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 90430313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).