N-(3-bromo-5-methylphenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide

C11H11BrN4OS — CID 107578585

IUPACN-(3-bromo-5-methylphenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCNc1nnc(C(=O)Nc2cc(C)cc(Br)c2)s1
InChIInChI=1S/C11H11BrN4OS/c1-6-3-7(12)5-8(4-6)14-9(17)10-15-16-11(13-2)18-10/h3-5H,1-2H3,(H,13,16)(H,14,17)
InChIKeyLIANWJMBAJPFOM-UHFFFAOYSA-N
MW327.21 g/mol
LogP2.90
Rot. Bonds3

About N-(3-bromo-5-methylphenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide

N-(3-bromo-5-methylphenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 107578585) has the molecular formula C11H11BrN4OS and a molecular weight of 327.21 g/mol. Its IUPAC name is N-(3-bromo-5-methylphenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-5-methylphenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
PubChem CID107578585
Molecular FormulaC11H11BrN4OS
Molecular Weight327.21 g/mol
Exact Mass325.98
IUPAC NameN-(3-bromo-5-methylphenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCNc1nnc(C(=O)Nc2cc(C)cc(Br)c2)s1
InChIInChI=1S/C11H11BrN4OS/c1-6-3-7(12)5-8(4-6)14-9(17)10-15-16-11(13-2)18-10/h3-5H,1-2H3,(H,13,16)(H,14,17)
InChIKeyLIANWJMBAJPFOM-UHFFFAOYSA-N
XLogP2.90
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-N-(3-bromo-5-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 107578608
5-(methylamino)-N-(5-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide
CID 107586704
N-(3,4-dimethylphenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80618897
N-(3,4-dichlorophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80618888
N-(3-iodophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80615800
N-(5-bromo-4-methyl-2-pyridinyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80624614
N-methyl-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 12639716
5-(methylamino)-N-(5-methyl-2-pyridinyl)-1,3,4-thiadiazole-2-carboxamide
CID 80618119
N-(5-bromo-4-fluoro-2-methylphenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 107593947
N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80617289
N-(3-bromo-5-methylphenyl)-5-(methylamino)pyridine-2-carboxamide
CID 107578475
N-(2-chlorophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80615264

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-methylphenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-bromo-5-methylphenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide (CID 107578585) is N-(3-bromo-5-methylphenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-bromo-5-methylphenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-bromo-5-methylphenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide is CNc1nnc(C(=O)Nc2cc(C)cc(Br)c2)s1.
What is the InChIKey of N-(3-bromo-5-methylphenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is LIANWJMBAJPFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4OS/c1-6-3-7(12)5-8(4-6)14-9(17)10-15-16-11(13-2)18-10/h3-5H,1-2H3,(H,13,16)(H,14,17).
What are the key properties of N-(3-bromo-5-methylphenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide?
N-(3-bromo-5-methylphenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 327.21 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-methylphenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 107578585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).