N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide

C13H14BrN3OS2 — CID 4102677

IUPACN-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(SCc2ccc(Br)cc2)s1
InChIInChI=1S/C13H14BrN3OS2/c1-2-3-11(18)15-12-16-17-13(20-12)19-8-9-4-6-10(14)7-5-9/h4-7H,2-3,8H2,1H3,(H,15,16,18)
InChIKeyOQUZNMRJBHJBIG-UHFFFAOYSA-N
MW372.31 g/mol
LogP4.33
Rot. Bonds6

About N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide

N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 4102677) has the molecular formula C13H14BrN3OS2 and a molecular weight of 372.31 g/mol. Its IUPAC name is N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID4102677
Molecular FormulaC13H14BrN3OS2
Molecular Weight372.31 g/mol
Exact Mass370.98
IUPAC NameN-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(SCc2ccc(Br)cc2)s1
InChIInChI=1S/C13H14BrN3OS2/c1-2-3-11(18)15-12-16-17-13(20-12)19-8-9-4-6-10(14)7-5-9/h4-7H,2-3,8H2,1H3,(H,15,16,18)
InChIKeyOQUZNMRJBHJBIG-UHFFFAOYSA-N
XLogP4.33
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide (CID 4102677) is N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide is CCCC(=O)Nc1nnc(SCc2ccc(Br)cc2)s1.
What is the InChIKey of N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is OQUZNMRJBHJBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS2/c1-2-3-11(18)15-12-16-17-13(20-12)19-8-9-4-6-10(14)7-5-9/h4-7H,2-3,8H2,1H3,(H,15,16,18).
What are the key properties of N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide?
N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 372.31 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 4102677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).