2,2-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methylcyclopropane-1-carboxamide

C9H11Br2N3OS2 — CID 3529329

IUPAC2,2-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methylcyclopropane-1-carboxamide
SMILESCCSc1nnc(NC(=O)C2(C)CC2(Br)Br)s1
InChIInChI=1S/C9H11Br2N3OS2/c1-3-16-7-14-13-6(17-7)12-5(15)8(2)4-9(8,10)11/h3-4H2,1-2H3,(H,12,13,15)
InChIKeyJRBPFDGWHWGXNJ-UHFFFAOYSA-N
MW401.15 g/mol
LogP3.48
Rot. Bonds4

About 2,2-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methylcyclopropane-1-carboxamide

2,2-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methylcyclopropane-1-carboxamide (PubChem CID 3529329) has the molecular formula C9H11Br2N3OS2 and a molecular weight of 401.15 g/mol. Its IUPAC name is 2,2-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methylcyclopropane-1-carboxamide
PubChem CID3529329
Molecular FormulaC9H11Br2N3OS2
Molecular Weight401.15 g/mol
Exact Mass398.87
IUPAC Name2,2-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methylcyclopropane-1-carboxamide
SMILESCCSc1nnc(NC(=O)C2(C)CC2(Br)Br)s1
InChIInChI=1S/C9H11Br2N3OS2/c1-3-16-7-14-13-6(17-7)12-5(15)8(2)4-9(8,10)11/h3-4H2,1-2H3,(H,12,13,15)
InChIKeyJRBPFDGWHWGXNJ-UHFFFAOYSA-N
XLogP3.48
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.15
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-amino-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 119674558
3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,1-dimethylurea
CID 154417531
trans-(1S,2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 2111712
2-(4-bromophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1245551
(3R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 939005
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide
CID 71672657
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)octanamide
CID 3492892
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)dodecanamide
CID 3276028
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanamide
CID 658691
1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)urea
CID 2476754
trans-(1S,2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 753125

Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methylcyclopropane-1-carboxamide?
The IUPAC name of 2,2-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methylcyclopropane-1-carboxamide (CID 3529329) is 2,2-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methylcyclopropane-1-carboxamide is CCSc1nnc(NC(=O)C2(C)CC2(Br)Br)s1.
What is the InChIKey of 2,2-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methylcyclopropane-1-carboxamide?
The InChIKey is JRBPFDGWHWGXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br2N3OS2/c1-3-16-7-14-13-6(17-7)12-5(15)8(2)4-9(8,10)11/h3-4H2,1-2H3,(H,12,13,15).
What are the key properties of 2,2-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methylcyclopropane-1-carboxamide?
2,2-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methylcyclopropane-1-carboxamide has a molecular weight of 401.15 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 3529329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).