2-(4-bromophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

C12H12BrN3O2S2 — CID 133160369

IUPAC2-(4-bromophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCSc1nnc(NC(=O)C(C)Oc2ccc(Br)cc2)s1
InChIInChI=1S/C12H12BrN3O2S2/c1-7(18-9-5-3-8(13)4-6-9)10(17)14-11-15-16-12(19-2)20-11/h3-7H,1-2H3,(H,14,15,17)
InChIKeyVFGBTZNPXNLVNG-UHFFFAOYSA-N
MW374.29 g/mol
LogP3.43
Rot. Bonds5

About 2-(4-bromophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

2-(4-bromophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 133160369) has the molecular formula C12H12BrN3O2S2 and a molecular weight of 374.29 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID133160369
Molecular FormulaC12H12BrN3O2S2
Molecular Weight374.29 g/mol
Exact Mass372.96
IUPAC Name2-(4-bromophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCSc1nnc(NC(=O)C(C)Oc2ccc(Br)cc2)s1
InChIInChI=1S/C12H12BrN3O2S2/c1-7(18-9-5-3-8(13)4-6-9)10(17)14-11-15-16-12(19-2)20-11/h3-7H,1-2H3,(H,14,15,17)
InChIKeyVFGBTZNPXNLVNG-UHFFFAOYSA-N
XLogP3.43
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 78525105
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-phenylphenoxy)propanamide
CID 19219501
(2R)-2-(4-bromophenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7346755
2-(4-bromophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 16549949
2-(4-methylphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133202119
2-(2,3-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 44791662
2-(4-bromophenoxy)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 17190941
(2R)-2-(4-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100584231
(2S)-2-(4-fluorophenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 92507886
(2S)-2-(4-chlorophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100772933
2-(4-ethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133235749
2-(4-bromophenoxy)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 2970521

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 2-(4-bromophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 133160369) is 2-(4-bromophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is CSc1nnc(NC(=O)C(C)Oc2ccc(Br)cc2)s1.
What is the InChIKey of 2-(4-bromophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is VFGBTZNPXNLVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S2/c1-7(18-9-5-3-8(13)4-6-9)10(17)14-11-15-16-12(19-2)20-11/h3-7H,1-2H3,(H,14,15,17).
What are the key properties of 2-(4-bromophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
2-(4-bromophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 374.29 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 133160369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).