N-(2-bromophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide

C12H13BrN4OS — CID 80615873

IUPACN-(2-bromophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCNc1nnc(C(=O)Nc2ccccc2Br)s1
InChIInChI=1S/C12H13BrN4OS/c1-2-7-14-12-17-16-11(19-12)10(18)15-9-6-4-3-5-8(9)13/h3-6H,2,7H2,1H3,(H,14,17)(H,15,18)
InChIKeyRUNLIPLNYPCXLE-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.37
Rot. Bonds5

About N-(2-bromophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide

N-(2-bromophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80615873) has the molecular formula C12H13BrN4OS and a molecular weight of 341.23 g/mol. Its IUPAC name is N-(2-bromophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
PubChem CID80615873
Molecular FormulaC12H13BrN4OS
Molecular Weight341.23 g/mol
Exact Mass340.00
IUPAC NameN-(2-bromophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCNc1nnc(C(=O)Nc2ccccc2Br)s1
InChIInChI=1S/C12H13BrN4OS/c1-2-7-14-12-17-16-11(19-12)10(18)15-9-6-4-3-5-8(9)13/h3-6H,2,7H2,1H3,(H,14,17)(H,15,18)
InChIKeyRUNLIPLNYPCXLE-UHFFFAOYSA-N
XLogP3.37
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-2-fluorophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80618111
N-(2-bromo-5-chloro-4-methylphenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 104725156
N-(4-chloro-2-iodophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 107631539
5-(ethylamino)-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80615974
5-(ethylamino)-N-(2-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80615969
N-(1,2-oxazol-3-yl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80616815
N-(3-methoxyphenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80615091
N-(2-bromophenyl)-3-chloro-6-(propylamino)pyridine-2-carboxamide
CID 62165496
N-[(2-fluorophenyl)methyl]-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80615441
N-(3-ethoxyphenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80619227
N-(2-bromo-5-methoxyphenyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80624690
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 114389392

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(2-bromophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide (CID 80615873) is N-(2-bromophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(2-bromophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(2-bromophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide is CCCNc1nnc(C(=O)Nc2ccccc2Br)s1.
What is the InChIKey of N-(2-bromophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is RUNLIPLNYPCXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4OS/c1-2-7-14-12-17-16-11(19-12)10(18)15-9-6-4-3-5-8(9)13/h3-6H,2,7H2,1H3,(H,14,17)(H,15,18).
What are the key properties of N-(2-bromophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide?
N-(2-bromophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 341.23 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80615873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).