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

C9H7Br2N3OS3 — CID 19219392

IUPAC4,5-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
SMILESCCSc1nnc(NC(=O)c2cc(Br)c(Br)s2)s1
InChIInChI=1S/C9H7Br2N3OS3/c1-2-16-9-14-13-8(18-9)12-7(15)5-3-4(10)6(11)17-5/h3H,2H2,1H3,(H,12,13,15)
InChIKeyOVLMFUXKCPHNNK-UHFFFAOYSA-N
MW429.18 g/mol
LogP4.49
Rot. Bonds4

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

4,5-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide (PubChem CID 19219392) has the molecular formula C9H7Br2N3OS3 and a molecular weight of 429.18 g/mol. Its IUPAC name is 4,5-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
PubChem CID19219392
Molecular FormulaC9H7Br2N3OS3
Molecular Weight429.18 g/mol
Exact Mass426.81
IUPAC Name4,5-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
SMILESCCSc1nnc(NC(=O)c2cc(Br)c(Br)s2)s1
InChIInChI=1S/C9H7Br2N3OS3/c1-2-16-9-14-13-8(18-9)12-7(15)5-3-4(10)6(11)17-5/h3H,2H2,1H3,(H,12,13,15)
InChIKeyOVLMFUXKCPHNNK-UHFFFAOYSA-N
XLogP4.49
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.18
LogP ≤ 54.49
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)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7920107
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)-3,4-dimethylbenzamide
CID 2885797
3-bromo-N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 23857070
2-(4-bromophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1245551
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-5-methylbenzamide
CID 43045801
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 735257
3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,1-dimethylurea
CID 154417531
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxybenzamide
CID 872286
4-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2203626
5-(3,4-dimethylphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-3-carboxamide
CID 17011671
3-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2635787

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide (CID 19219392) is 4,5-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide is CCSc1nnc(NC(=O)c2cc(Br)c(Br)s2)s1.
What is the InChIKey of 4,5-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide?
The InChIKey is OVLMFUXKCPHNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2N3OS3/c1-2-16-9-14-13-8(18-9)12-7(15)5-3-4(10)6(11)17-5/h3H,2H2,1H3,(H,12,13,15).
What are the key properties of 4,5-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide?
4,5-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide has a molecular weight of 429.18 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 19219392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).