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

C11H10BrN3OS2 — CID 2191850

IUPACN-[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(SCc2ccccc2Br)s1
InChIInChI=1S/C11H10BrN3OS2/c1-7(16)13-10-14-15-11(18-10)17-6-8-4-2-3-5-9(8)12/h2-5H,6H2,1H3,(H,13,14,16)
InChIKeyVAWBDUAPIKLPOG-UHFFFAOYSA-N
MW344.26 g/mol
LogP3.55
Rot. Bonds4

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

N-[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 2191850) has the molecular formula C11H10BrN3OS2 and a molecular weight of 344.26 g/mol. Its IUPAC name is N-[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID2191850
Molecular FormulaC11H10BrN3OS2
Molecular Weight344.26 g/mol
Exact Mass342.94
IUPAC NameN-[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(SCc2ccccc2Br)s1
InChIInChI=1S/C11H10BrN3OS2/c1-7(16)13-10-14-15-11(18-10)17-6-8-4-2-3-5-9(8)12/h2-5H,6H2,1H3,(H,13,14,16)
InChIKeyVAWBDUAPIKLPOG-UHFFFAOYSA-N
XLogP3.55
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 53.55
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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Related Compounds

2-ethyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 40833553
2-bromo-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3457858
2-naphthalen-1-yl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4688025
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl-dimethylazanium
CID 2481040
4-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864320
2-bromo-N-[5-[(3,5-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 42805787
2-chloro-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864326
N-[5-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 4313682
4-tert-butyl-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3315489
2-chloro-N-[5-[(2-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1315651
N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide
CID 44957715
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2-dimethylpropanamide
CID 3591785

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 2191850) is N-[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(SCc2ccccc2Br)s1.
What is the InChIKey of N-[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is VAWBDUAPIKLPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3OS2/c1-7(16)13-10-14-15-11(18-10)17-6-8-4-2-3-5-9(8)12/h2-5H,6H2,1H3,(H,13,14,16).
What are the key properties of N-[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 344.26 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 2191850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).