N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide

C12H10BrN3OS2 — CID 3448846

IUPACN-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide
SMILESCc1nc(NC(=S)NC(=O)c2cccs2)ccc1Br
InChIInChI=1S/C12H10BrN3OS2/c1-7-8(13)4-5-10(14-7)15-12(18)16-11(17)9-3-2-6-19-9/h2-6H,1H3,(H2,14,15,16,17,18)
InChIKeyXCEZQNMAQUIWIE-UHFFFAOYSA-N
MW356.27 g/mol
LogP3.34
Rot. Bonds2

About N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide

N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide (PubChem CID 3448846) has the molecular formula C12H10BrN3OS2 and a molecular weight of 356.27 g/mol. Its IUPAC name is N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide
PubChem CID3448846
Molecular FormulaC12H10BrN3OS2
Molecular Weight356.27 g/mol
Exact Mass354.94
IUPAC NameN-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide
SMILESCc1nc(NC(=S)NC(=O)c2cccs2)ccc1Br
InChIInChI=1S/C12H10BrN3OS2/c1-7-8(13)4-5-10(14-7)15-12(18)16-11(17)9-3-2-6-19-9/h2-6H,1H3,(H2,14,15,16,17,18)
InChIKeyXCEZQNMAQUIWIE-UHFFFAOYSA-N
XLogP3.34
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 53.34
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-6-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide (CID 3448846) is N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide is Cc1nc(NC(=S)NC(=O)c2cccs2)ccc1Br.
What is the InChIKey of N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide?
The InChIKey is XCEZQNMAQUIWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3OS2/c1-7-8(13)4-5-10(14-7)15-12(18)16-11(17)9-3-2-6-19-9/h2-6H,1H3,(H2,14,15,16,17,18).
What are the key properties of N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide?
N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide has a molecular weight of 356.27 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 3448846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).