N-(2-bromo-5-methoxyphenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide

C12H13BrN4O2S — CID 80624690

IUPACN-(2-bromo-5-methoxyphenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCCNc1nnc(C(=O)Nc2cc(OC)ccc2Br)s1
InChIInChI=1S/C12H13BrN4O2S/c1-3-14-12-17-16-11(20-12)10(18)15-9-6-7(19-2)4-5-8(9)13/h4-6H,3H2,1-2H3,(H,14,17)(H,15,18)
InChIKeyWPLLGRCVXGOCJS-UHFFFAOYSA-N
MW357.23 g/mol
LogP2.99
Rot. Bonds5

About N-(2-bromo-5-methoxyphenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide

N-(2-bromo-5-methoxyphenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80624690) has the molecular formula C12H13BrN4O2S and a molecular weight of 357.23 g/mol. Its IUPAC name is N-(2-bromo-5-methoxyphenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-5-methoxyphenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
PubChem CID80624690
Molecular FormulaC12H13BrN4O2S
Molecular Weight357.23 g/mol
Exact Mass355.99
IUPAC NameN-(2-bromo-5-methoxyphenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCCNc1nnc(C(=O)Nc2cc(OC)ccc2Br)s1
InChIInChI=1S/C12H13BrN4O2S/c1-3-14-12-17-16-11(20-12)10(18)15-9-6-7(19-2)4-5-8(9)13/h4-6H,3H2,1-2H3,(H,14,17)(H,15,18)
InChIKeyWPLLGRCVXGOCJS-UHFFFAOYSA-N
XLogP2.99
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(ethylamino)-N-(4-methoxy-2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80616813
N-(5-bromo-2-chlorophenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80617307
N-(2-fluoro-5-methoxyphenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80623783
5-(ethylamino)-N-[1-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 80617577
5-(ethylamino)-N-(2-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80615969
5-(ethylamino)-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80615974
N-(2,5-difluorophenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80617762
N-(2-bromo-5-methoxyphenyl)-4-methoxybenzamide
CID 62416430
N-(3-methoxyphenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80615091
N-(2-bromophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80615873
5-bromo-N-(2-bromo-5-methoxyphenyl)thiophene-3-carboxamide
CID 62415455
5-(ethylamino)-N-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide
CID 80615301

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-methoxyphenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(2-bromo-5-methoxyphenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide (CID 80624690) is N-(2-bromo-5-methoxyphenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(2-bromo-5-methoxyphenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(2-bromo-5-methoxyphenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide is CCNc1nnc(C(=O)Nc2cc(OC)ccc2Br)s1.
What is the InChIKey of N-(2-bromo-5-methoxyphenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is WPLLGRCVXGOCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2S/c1-3-14-12-17-16-11(20-12)10(18)15-9-6-7(19-2)4-5-8(9)13/h4-6H,3H2,1-2H3,(H,14,17)(H,15,18).
What are the key properties of N-(2-bromo-5-methoxyphenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide?
N-(2-bromo-5-methoxyphenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 357.23 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-methoxyphenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80624690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).