[3-(4-bromophenyl)-4-methyl-2-sulfanylideneimidazol-1-yl]-phenylmethanone

C17H13BrN2OS — CID 1229560

IUPAC[3-(4-bromophenyl)-4-methyl-2-sulfanylideneimidazol-1-yl]-phenylmethanone
SMILESCc1cn(C(=O)c2ccccc2)c(=S)n1-c1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2OS/c1-12-11-19(16(21)13-5-3-2-4-6-13)17(22)20(12)15-9-7-14(18)8-10-15/h2-11H,1H3
InChIKeyKDNSUZVWWPEMAZ-UHFFFAOYSA-N
MW373.28 g/mol
LogP4.77
Rot. Bonds2

About [3-(4-bromophenyl)-4-methyl-2-sulfanylideneimidazol-1-yl]-phenylmethanone

[3-(4-bromophenyl)-4-methyl-2-sulfanylideneimidazol-1-yl]-phenylmethanone (PubChem CID 1229560) has the molecular formula C17H13BrN2OS and a molecular weight of 373.28 g/mol. Its IUPAC name is [3-(4-bromophenyl)-4-methyl-2-sulfanylideneimidazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(4-bromophenyl)-4-methyl-2-sulfanylideneimidazol-1-yl]-phenylmethanone
PubChem CID1229560
Molecular FormulaC17H13BrN2OS
Molecular Weight373.28 g/mol
Exact Mass371.99
IUPAC Name[3-(4-bromophenyl)-4-methyl-2-sulfanylideneimidazol-1-yl]-phenylmethanone
SMILESCc1cn(C(=O)c2ccccc2)c(=S)n1-c1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2OS/c1-12-11-19(16(21)13-5-3-2-4-6-13)17(22)20(12)15-9-7-14(18)8-10-15/h2-11H,1H3
InChIKeyKDNSUZVWWPEMAZ-UHFFFAOYSA-N
XLogP4.77
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-ethyl-N-phenylbenzamide
CID 838389
N-[(4-bromophenyl)carbamothioyl]benzamide
CID 761276
2-bromo-N-[2,3-dihydroindol-1-yl(sulfanylidene)methyl]benzamide
CID 1014342
3-(4-Bromo-benzoyl)-1-phenyl-2-thioxo-imidazolidin-4-one
CID 3109985
3-bromo-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)benzamide
CID 3682487
3-bromo-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide;hydrochloride
CID 49847117
4-bromo-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide;hydrochloride
CID 49847187
3-bromo-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide
CID 49847118
4-bromo-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide
CID 49847188
1-benzoyl-4-methyl-3-(4-methylphenyl)-1,3-dihydro-2H-imidazole-2-thione
CID 838691
1-Benzoyl-3-phenyl-4-imidazoline-2-thione
CID 838692
4-bromo-N-(1,2,3,4-tetrahydroquinoline-1-carbonothioyl)benzamide
CID 1032969

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-4-methyl-2-sulfanylideneimidazol-1-yl]-phenylmethanone?
The IUPAC name of [3-(4-bromophenyl)-4-methyl-2-sulfanylideneimidazol-1-yl]-phenylmethanone (CID 1229560) is [3-(4-bromophenyl)-4-methyl-2-sulfanylideneimidazol-1-yl]-phenylmethanone.
What is the SMILES notation for [3-(4-bromophenyl)-4-methyl-2-sulfanylideneimidazol-1-yl]-phenylmethanone?
The canonical SMILES for [3-(4-bromophenyl)-4-methyl-2-sulfanylideneimidazol-1-yl]-phenylmethanone is Cc1cn(C(=O)c2ccccc2)c(=S)n1-c1ccc(Br)cc1.
What is the InChIKey of [3-(4-bromophenyl)-4-methyl-2-sulfanylideneimidazol-1-yl]-phenylmethanone?
The InChIKey is KDNSUZVWWPEMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2OS/c1-12-11-19(16(21)13-5-3-2-4-6-13)17(22)20(12)15-9-7-14(18)8-10-15/h2-11H,1H3.
What are the key properties of [3-(4-bromophenyl)-4-methyl-2-sulfanylideneimidazol-1-yl]-phenylmethanone?
[3-(4-bromophenyl)-4-methyl-2-sulfanylideneimidazol-1-yl]-phenylmethanone has a molecular weight of 373.28 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-4-methyl-2-sulfanylideneimidazol-1-yl]-phenylmethanone is sourced from PubChem (CID 1229560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).