methyl 5-bromo-6-(cyclopropanecarbothioylamino)pyridine-2-carboxylate

C11H11BrN2O2S — CID 118644507

IUPACmethyl 5-bromo-6-(cyclopropanecarbothioylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(Br)c(NC(=S)C2CC2)n1
InChIInChI=1S/C11H11BrN2O2S/c1-16-11(15)8-5-4-7(12)9(13-8)14-10(17)6-2-3-6/h4-6H,2-3H2,1H3,(H,13,14,17)
InChIKeyXRACIBSXFJWCSM-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.78
Rot. Bonds3

About methyl 5-bromo-6-(cyclopropanecarbothioylamino)pyridine-2-carboxylate

methyl 5-bromo-6-(cyclopropanecarbothioylamino)pyridine-2-carboxylate (PubChem CID 118644507) has the molecular formula C11H11BrN2O2S and a molecular weight of 315.19 g/mol. Its IUPAC name is methyl 5-bromo-6-(cyclopropanecarbothioylamino)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-6-(cyclopropanecarbothioylamino)pyridine-2-carboxylate
PubChem CID118644507
Molecular FormulaC11H11BrN2O2S
Molecular Weight315.19 g/mol
Exact Mass313.97
IUPAC Namemethyl 5-bromo-6-(cyclopropanecarbothioylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(Br)c(NC(=S)C2CC2)n1
InChIInChI=1S/C11H11BrN2O2S/c1-16-11(15)8-5-4-7(12)9(13-8)14-10(17)6-2-3-6/h4-6H,2-3H2,1H3,(H,13,14,17)
InChIKeyXRACIBSXFJWCSM-UHFFFAOYSA-N
XLogP2.78
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-bromo-6-(cyclopropanecarbothioylamino)pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-6-(cyclopropanecarbothioylamino)pyridine-2-carboxylate?
The IUPAC name of methyl 5-bromo-6-(cyclopropanecarbothioylamino)pyridine-2-carboxylate (CID 118644507) is methyl 5-bromo-6-(cyclopropanecarbothioylamino)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-6-(cyclopropanecarbothioylamino)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-bromo-6-(cyclopropanecarbothioylamino)pyridine-2-carboxylate is COC(=O)c1ccc(Br)c(NC(=S)C2CC2)n1.
What is the InChIKey of methyl 5-bromo-6-(cyclopropanecarbothioylamino)pyridine-2-carboxylate?
The InChIKey is XRACIBSXFJWCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2S/c1-16-11(15)8-5-4-7(12)9(13-8)14-10(17)6-2-3-6/h4-6H,2-3H2,1H3,(H,13,14,17).
What are the key properties of methyl 5-bromo-6-(cyclopropanecarbothioylamino)pyridine-2-carboxylate?
methyl 5-bromo-6-(cyclopropanecarbothioylamino)pyridine-2-carboxylate has a molecular weight of 315.19 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-6-(cyclopropanecarbothioylamino)pyridine-2-carboxylate is sourced from PubChem (CID 118644507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).