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

C15H18BrN3OS3 — CID 100759898

IUPAC2-[(4-bromophenyl)methylsulfanyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(C)CSc1nnc(NC(=O)CSCc2ccc(Br)cc2)s1
InChIInChI=1S/C15H18BrN3OS3/c1-10(2)7-22-15-19-18-14(23-15)17-13(20)9-21-8-11-3-5-12(16)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,17,18,20)
InChIKeyVFSRUIAOACZWJG-UHFFFAOYSA-N
MW432.43 g/mol
LogP4.92
Rot. Bonds8

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

2-[(4-bromophenyl)methylsulfanyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 100759898) has the molecular formula C15H18BrN3OS3 and a molecular weight of 432.43 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID100759898
Molecular FormulaC15H18BrN3OS3
Molecular Weight432.43 g/mol
Exact Mass430.98
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(C)CSc1nnc(NC(=O)CSCc2ccc(Br)cc2)s1
InChIInChI=1S/C15H18BrN3OS3/c1-10(2)7-22-15-19-18-14(23-15)17-13(20)9-21-8-11-3-5-12(16)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,17,18,20)
InChIKeyVFSRUIAOACZWJG-UHFFFAOYSA-N
XLogP4.92
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.92
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

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 7920080
2-(4-bromo-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100508571
2-(4-bromophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1245551
2-[(4-methylphenyl)methylsulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 92507887
2-(4-bromophenyl)sulfanyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 16549507
3-(4-fluorophenyl)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100527445
2-benzylsulfanyl-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 40827786
4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957881
2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4119585
2-benzylsulfanyl-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 40827780
2-(4-bromophenyl)-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 17320528
benzyl 2-[[5-[(2-benzylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 5085039

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 100759898) is 2-[(4-bromophenyl)methylsulfanyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is CC(C)CSc1nnc(NC(=O)CSCc2ccc(Br)cc2)s1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is VFSRUIAOACZWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3OS3/c1-10(2)7-22-15-19-18-14(23-15)17-13(20)9-21-8-11-3-5-12(16)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,17,18,20).
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-[(4-bromophenyl)methylsulfanyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 432.43 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 100759898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).