3-bromo-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide

C9H14BrN3OS — CID 103601483

IUPAC3-bromo-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)Cc1nnc(NC(=O)CCBr)s1
InChIInChI=1S/C9H14BrN3OS/c1-6(2)5-8-12-13-9(15-8)11-7(14)3-4-10/h6H,3-5H2,1-2H3,(H,11,13,14)
InChIKeyYEQZXIVNDNQBCO-UHFFFAOYSA-N
MW292.20 g/mol
LogP2.46
Rot. Bonds5

About 3-bromo-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide

3-bromo-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 103601483) has the molecular formula C9H14BrN3OS and a molecular weight of 292.20 g/mol. Its IUPAC name is 3-bromo-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-bromo-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID103601483
Molecular FormulaC9H14BrN3OS
Molecular Weight292.20 g/mol
Exact Mass291.00
IUPAC Name3-bromo-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)Cc1nnc(NC(=O)CCBr)s1
InChIInChI=1S/C9H14BrN3OS/c1-6(2)5-8-12-13-9(15-8)11-7(14)3-4-10/h6H,3-5H2,1-2H3,(H,11,13,14)
InChIKeyYEQZXIVNDNQBCO-UHFFFAOYSA-N
XLogP2.46
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 825378
2-(methylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 91654516
7-amino-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]heptanamide;hydrochloride
CID 119677029
2-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 110459577
N-(2-bromo-4-methylphenyl)-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide
CID 4646070
N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-N-naphthalen-1-ylbutanediamide
CID 1399795
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 9450377
2-(2-fluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 8750095
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylacetamide
CID 19164251
3-chloro-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 106260360
3-amino-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 103580701
2-(4-bromophenyl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 26068314

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-bromo-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 103601483) is 3-bromo-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-bromo-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-bromo-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide is CC(C)Cc1nnc(NC(=O)CCBr)s1.
What is the InChIKey of 3-bromo-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is YEQZXIVNDNQBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3OS/c1-6(2)5-8-12-13-9(15-8)11-7(14)3-4-10/h6H,3-5H2,1-2H3,(H,11,13,14).
What are the key properties of 3-bromo-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide?
3-bromo-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 292.20 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 103601483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).