3-bromo-N-(4-methyl-1,3-thiazol-2-yl)prop-2-ynamide

C7H5BrN2OS — CID 130643691

IUPAC3-bromo-N-(4-methyl-1,3-thiazol-2-yl)prop-2-ynamide
SMILESCc1csc(NC(=O)C#CBr)n1
InChIInChI=1S/C7H5BrN2OS/c1-5-4-12-7(9-5)10-6(11)2-3-8/h4H,1H3,(H,9,10,11)
InChIKeyXPVYQUIALSQSHV-UHFFFAOYSA-N
MW245.10 g/mol
LogP1.75
Rot. Bonds1

About 3-bromo-N-(4-methyl-1,3-thiazol-2-yl)prop-2-ynamide

3-bromo-N-(4-methyl-1,3-thiazol-2-yl)prop-2-ynamide (PubChem CID 130643691) has the molecular formula C7H5BrN2OS and a molecular weight of 245.10 g/mol. Its IUPAC name is 3-bromo-N-(4-methyl-1,3-thiazol-2-yl)prop-2-ynamide.

Molecular Properties

Compound Name3-bromo-N-(4-methyl-1,3-thiazol-2-yl)prop-2-ynamide
PubChem CID130643691
Molecular FormulaC7H5BrN2OS
Molecular Weight245.10 g/mol
Exact Mass243.93
IUPAC Name3-bromo-N-(4-methyl-1,3-thiazol-2-yl)prop-2-ynamide
SMILESCc1csc(NC(=O)C#CBr)n1
InChIInChI=1S/C7H5BrN2OS/c1-5-4-12-7(9-5)10-6(11)2-3-8/h4H,1H3,(H,9,10,11)
InChIKeyXPVYQUIALSQSHV-UHFFFAOYSA-N
XLogP1.75
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methyl-1,3-thiazol-2-yl)but-2-ynamide
CID 130635299
4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazole-2-carboxamide
CID 110696245
4-bromo-N-(4-methyl-1,3-thiazol-2-yl)thiophene-3-carboxamide
CID 164647541
4-bromo-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 683754
3,5-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 1246749
4-bromo-N-(4-methyl-1,3-thiazol-2-yl)thiophene-2-carboxamide
CID 110763463
2-methyl-N-(4-methyl-1,3-thiazol-2-yl)pent-2-enamide
CID 75895895
1-tert-butyl-3-(4-methyl-1,3-thiazol-2-yl)urea;ethane
CID 143608747
2-N,6-N-bis(4-methyl-1,3-thiazol-2-yl)pyridine-2,6-dicarboxamide
CID 19684989
4-cyano-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 2566426
2-(4-bromophenyl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 798801
3-amino-N-(4-methyl-1,3-thiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120468

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-methyl-1,3-thiazol-2-yl)prop-2-ynamide?
The IUPAC name of 3-bromo-N-(4-methyl-1,3-thiazol-2-yl)prop-2-ynamide (CID 130643691) is 3-bromo-N-(4-methyl-1,3-thiazol-2-yl)prop-2-ynamide.
What is the SMILES notation for 3-bromo-N-(4-methyl-1,3-thiazol-2-yl)prop-2-ynamide?
The canonical SMILES for 3-bromo-N-(4-methyl-1,3-thiazol-2-yl)prop-2-ynamide is Cc1csc(NC(=O)C#CBr)n1.
What is the InChIKey of 3-bromo-N-(4-methyl-1,3-thiazol-2-yl)prop-2-ynamide?
The InChIKey is XPVYQUIALSQSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2OS/c1-5-4-12-7(9-5)10-6(11)2-3-8/h4H,1H3,(H,9,10,11).
What are the key properties of 3-bromo-N-(4-methyl-1,3-thiazol-2-yl)prop-2-ynamide?
3-bromo-N-(4-methyl-1,3-thiazol-2-yl)prop-2-ynamide has a molecular weight of 245.10 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-methyl-1,3-thiazol-2-yl)prop-2-ynamide is sourced from PubChem (CID 130643691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).