4-(4-bromophenyl)-N-butan-2-ylthiadiazole-5-carboxamide

C13H14BrN3OS — CID 133200556

IUPAC4-(4-bromophenyl)-N-butan-2-ylthiadiazole-5-carboxamide
SMILESCCC(C)NC(=O)c1snnc1-c1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3OS/c1-3-8(2)15-13(18)12-11(16-17-19-12)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3,(H,15,18)
InChIKeyBXRFGWIWLBDQNO-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.50
Rot. Bonds4

About 4-(4-bromophenyl)-N-butan-2-ylthiadiazole-5-carboxamide

4-(4-bromophenyl)-N-butan-2-ylthiadiazole-5-carboxamide (PubChem CID 133200556) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-butan-2-ylthiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-butan-2-ylthiadiazole-5-carboxamide
PubChem CID133200556
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC Name4-(4-bromophenyl)-N-butan-2-ylthiadiazole-5-carboxamide
SMILESCCC(C)NC(=O)c1snnc1-c1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3OS/c1-3-8(2)15-13(18)12-11(16-17-19-12)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3,(H,15,18)
InChIKeyBXRFGWIWLBDQNO-UHFFFAOYSA-N
XLogP3.50
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-bromophenyl)-N-[(2S)-pentan-2-yl]thiadiazole-5-carboxamide
CID 100751260
4-(4-bromophenyl)-N-(4-phenylbutan-2-yl)thiadiazole-5-carboxamide
CID 133200560
4-(4-bromophenyl)-N-ethylthiadiazole-5-carboxamide
CID 100750357
4-(4-methylphenyl)-N-[(2R)-pentan-2-yl]thiadiazole-5-carboxamide
CID 100749107
4-(4-bromophenyl)-N-[1-(4-chlorophenyl)ethyl]thiadiazole-5-carboxamide
CID 133200562
4-(4-bromophenyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]thiadiazole-5-carboxamide
CID 100751426
N-[(2S)-butan-2-yl]-4-thiophen-2-ylthiadiazole-5-carboxamide
CID 100751536
4-(4-bromophenyl)-N-(2-ethylphenyl)thiadiazole-5-carboxamide
CID 100750626
4-(4-bromophenyl)-N-(2,6-dimethylphenyl)thiadiazole-5-carboxamide
CID 100750600
4-(4-bromophenyl)-N-(2-phenylethyl)thiadiazole-5-carboxamide
CID 100750499
[4-(4-bromophenyl)thiadiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 100751023
4-(4-bromophenyl)-N-(4-carbamoylphenyl)thiadiazole-5-carboxamide
CID 100750972

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-butan-2-ylthiadiazole-5-carboxamide?
The IUPAC name of 4-(4-bromophenyl)-N-butan-2-ylthiadiazole-5-carboxamide (CID 133200556) is 4-(4-bromophenyl)-N-butan-2-ylthiadiazole-5-carboxamide.
What is the SMILES notation for 4-(4-bromophenyl)-N-butan-2-ylthiadiazole-5-carboxamide?
The canonical SMILES for 4-(4-bromophenyl)-N-butan-2-ylthiadiazole-5-carboxamide is CCC(C)NC(=O)c1snnc1-c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-N-butan-2-ylthiadiazole-5-carboxamide?
The InChIKey is BXRFGWIWLBDQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c1-3-8(2)15-13(18)12-11(16-17-19-12)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3,(H,15,18).
What are the key properties of 4-(4-bromophenyl)-N-butan-2-ylthiadiazole-5-carboxamide?
4-(4-bromophenyl)-N-butan-2-ylthiadiazole-5-carboxamide has a molecular weight of 340.25 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-butan-2-ylthiadiazole-5-carboxamide is sourced from PubChem (CID 133200556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).