N-[(5-bromo-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide

C11H8BrN3OS2 — CID 739034

IUPACN-[(5-bromo-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Br)cn1)c1cccs1
InChIInChI=1S/C11H8BrN3OS2/c12-7-3-4-9(13-6-7)14-11(17)15-10(16)8-2-1-5-18-8/h1-6H,(H2,13,14,15,16,17)
InChIKeyZYMDJTMLIHWJFO-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.03
Rot. Bonds2

About N-[(5-bromo-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide

N-[(5-bromo-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide (PubChem CID 739034) has the molecular formula C11H8BrN3OS2 and a molecular weight of 342.24 g/mol. Its IUPAC name is N-[(5-bromo-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide
PubChem CID739034
Molecular FormulaC11H8BrN3OS2
Molecular Weight342.24 g/mol
Exact Mass340.93
IUPAC NameN-[(5-bromo-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Br)cn1)c1cccs1
InChIInChI=1S/C11H8BrN3OS2/c12-7-3-4-9(13-6-7)14-11(17)15-10(16)8-2-1-5-18-8/h1-6H,(H2,13,14,15,16,17)
InChIKeyZYMDJTMLIHWJFO-UHFFFAOYSA-N
XLogP3.03
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[(5-bromo-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide (CID 739034) is N-[(5-bromo-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(5-bromo-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide is O=C(NC(=S)Nc1ccc(Br)cn1)c1cccs1.
What is the InChIKey of N-[(5-bromo-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide?
The InChIKey is ZYMDJTMLIHWJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3OS2/c12-7-3-4-9(13-6-7)14-11(17)15-10(16)8-2-1-5-18-8/h1-6H,(H2,13,14,15,16,17).
What are the key properties of N-[(5-bromo-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide?
N-[(5-bromo-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide has a molecular weight of 342.24 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 739034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).