1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide

C16H16N6O2S4 — CID 3636543

IUPAC1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
SMILESCCSc1nnc(NC(=O)c2ccccc2C(=O)Nc2nnc(SCC)s2)s1
InChIInChI=1S/C16H16N6O2S4/c1-3-25-15-21-19-13(27-15)17-11(23)9-7-5-6-8-10(9)12(24)18-14-20-22-16(28-14)26-4-2/h5-8H,3-4H2,1-2H3,(H,17,19,23)(H,18,20,24)
InChIKeyQCFMJKXEHPYSRC-UHFFFAOYSA-N
MW452.61 g/mol
LogP4.12
Rot. Bonds8

About 1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide

1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide (PubChem CID 3636543) has the molecular formula C16H16N6O2S4 and a molecular weight of 452.61 g/mol. Its IUPAC name is 1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
PubChem CID3636543
Molecular FormulaC16H16N6O2S4
Molecular Weight452.61 g/mol
Exact Mass452.02
IUPAC Name1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
SMILESCCSc1nnc(NC(=O)c2ccccc2C(=O)Nc2nnc(SCC)s2)s1
InChIInChI=1S/C16H16N6O2S4/c1-3-25-15-21-19-13(27-15)17-11(23)9-7-5-6-8-10(9)12(24)18-14-20-22-16(28-14)26-4-2/h5-8H,3-4H2,1-2H3,(H,17,19,23)(H,18,20,24)
InChIKeyQCFMJKXEHPYSRC-UHFFFAOYSA-N
XLogP4.12
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 872228
N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methylbenzoyl)benzamide
CID 20994654
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxynaphthalene-2-carboxamide
CID 2634102
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-5-methylbenzamide
CID 43045801
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-phenylmethoxypyridine-3-carboxamide
CID 40505089
2-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]benzamide
CID 4964166
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide
CID 2121252
4-ethyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-methylthiophene-3-carboxamide
CID 17218005
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 9045692
N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide
CID 5050280
N-[(2S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 2701521
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 735257

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide?
The IUPAC name of 1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide (CID 3636543) is 1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide.
What is the SMILES notation for 1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide?
The canonical SMILES for 1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide is CCSc1nnc(NC(=O)c2ccccc2C(=O)Nc2nnc(SCC)s2)s1.
What is the InChIKey of 1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide?
The InChIKey is QCFMJKXEHPYSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2S4/c1-3-25-15-21-19-13(27-15)17-11(23)9-7-5-6-8-10(9)12(24)18-14-20-22-16(28-14)26-4-2/h5-8H,3-4H2,1-2H3,(H,17,19,23)(H,18,20,24).
What are the key properties of 1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide?
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide has a molecular weight of 452.61 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 3636543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).