[5-benzoyl-3-(3-bromophenyl)-1,3,4-thiadiazol-2-ylidene]cyanamide

C16H9BrN4OS — CID 26598836

IUPAC[5-benzoyl-3-(3-bromophenyl)-1,3,4-thiadiazol-2-ylidene]cyanamide
SMILESN#C/N=c1\sc(C(=O)c2ccccc2)nn1-c1cccc(Br)c1
InChIInChI=1S/C16H9BrN4OS/c17-12-7-4-8-13(9-12)21-16(19-10-18)23-15(20-21)14(22)11-5-2-1-3-6-11/h1-9H/b19-16-
InChIKeyDQXPEWSEVVUTQH-MNDPQUGUSA-N
MW385.25 g/mol
LogP3.31
Rot. Bonds3

About [5-benzoyl-3-(3-bromophenyl)-1,3,4-thiadiazol-2-ylidene]cyanamide

[5-benzoyl-3-(3-bromophenyl)-1,3,4-thiadiazol-2-ylidene]cyanamide (PubChem CID 26598836) has the molecular formula C16H9BrN4OS and a molecular weight of 385.25 g/mol. Its IUPAC name is [5-benzoyl-3-(3-bromophenyl)-1,3,4-thiadiazol-2-ylidene]cyanamide.

Molecular Properties

Compound Name[5-benzoyl-3-(3-bromophenyl)-1,3,4-thiadiazol-2-ylidene]cyanamide
PubChem CID26598836
Molecular FormulaC16H9BrN4OS
Molecular Weight385.25 g/mol
Exact Mass383.97
IUPAC Name[5-benzoyl-3-(3-bromophenyl)-1,3,4-thiadiazol-2-ylidene]cyanamide
SMILESN#C/N=c1\sc(C(=O)c2ccccc2)nn1-c1cccc(Br)c1
InChIInChI=1S/C16H9BrN4OS/c17-12-7-4-8-13(9-12)21-16(19-10-18)23-15(20-21)14(22)11-5-2-1-3-6-11/h1-9H/b19-16-
InChIKeyDQXPEWSEVVUTQH-MNDPQUGUSA-N
XLogP3.31
TPSA71.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(5E)-5-[(E)-1-naphthalen-1-ylethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]-phenylmethanone
CID 177444513
naphthalen-2-yl-[(5E)-4-phenyl-5-[(E)-1-phenylethylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]methanone
CID 177475365
[5-but-2-en-2-ylimino-4-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanone
CID 142663103
1-[4-benzoyl-1-(3-bromophenyl)pyrazol-3-yl]ethanone
CID 1214642
naphthalen-2-yl-[(5E)-4-phenyl-5-(phenylhydrazinylidene)-1,3,4-thiadiazol-2-yl]methanone
CID 100932782
ethyl 4-(4-chlorophenyl)-5-cyanoimino-1,3,4-thiadiazole-2-carboxylate
CID 2761332
1-(3-bromophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 47047806
1-(3-bromophenyl)-5-pyridin-2-ylpyrazole-3-carboxylic acid
CID 62815342
N-[5-acetyl-3-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-ylidene]benzamide
CID 4549044
2-(3-bromophenyl)pyrazole-3-carboxylic acid
CID 83740815
(5-bromo-1-benzofuran-2-yl)-[(5E)-5-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]methanone
CID 71481684
ethyl 5-amino-1-(3-bromophenyl)-4-cyanopyrazole-3-carboxylate
CID 46739210

Frequently Asked Questions

What is the IUPAC name of [5-benzoyl-3-(3-bromophenyl)-1,3,4-thiadiazol-2-ylidene]cyanamide?
The IUPAC name of [5-benzoyl-3-(3-bromophenyl)-1,3,4-thiadiazol-2-ylidene]cyanamide (CID 26598836) is [5-benzoyl-3-(3-bromophenyl)-1,3,4-thiadiazol-2-ylidene]cyanamide.
What is the SMILES notation for [5-benzoyl-3-(3-bromophenyl)-1,3,4-thiadiazol-2-ylidene]cyanamide?
The canonical SMILES for [5-benzoyl-3-(3-bromophenyl)-1,3,4-thiadiazol-2-ylidene]cyanamide is N#C/N=c1\sc(C(=O)c2ccccc2)nn1-c1cccc(Br)c1.
What is the InChIKey of [5-benzoyl-3-(3-bromophenyl)-1,3,4-thiadiazol-2-ylidene]cyanamide?
The InChIKey is DQXPEWSEVVUTQH-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H9BrN4OS/c17-12-7-4-8-13(9-12)21-16(19-10-18)23-15(20-21)14(22)11-5-2-1-3-6-11/h1-9H/b19-16-.
What are the key properties of [5-benzoyl-3-(3-bromophenyl)-1,3,4-thiadiazol-2-ylidene]cyanamide?
[5-benzoyl-3-(3-bromophenyl)-1,3,4-thiadiazol-2-ylidene]cyanamide has a molecular weight of 385.25 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzoyl-3-(3-bromophenyl)-1,3,4-thiadiazol-2-ylidene]cyanamide is sourced from PubChem (CID 26598836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).