5-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]pyridine-3-carboxamide

C15H14BrN3O3S — CID 1207605

IUPAC5-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cncc(Br)c2)c(OC)c1
InChIInChI=1S/C15H14BrN3O3S/c1-21-11-3-4-12(13(6-11)22-2)18-15(23)19-14(20)9-5-10(16)8-17-7-9/h3-8H,1-2H3,(H2,18,19,20,23)
InChIKeyLJVVPSDJQQKVBU-UHFFFAOYSA-N
MW396.27 g/mol
LogP2.99
Rot. Bonds4

About 5-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]pyridine-3-carboxamide

5-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]pyridine-3-carboxamide (PubChem CID 1207605) has the molecular formula C15H14BrN3O3S and a molecular weight of 396.27 g/mol. Its IUPAC name is 5-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]pyridine-3-carboxamide
PubChem CID1207605
Molecular FormulaC15H14BrN3O3S
Molecular Weight396.27 g/mol
Exact Mass394.99
IUPAC Name5-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cncc(Br)c2)c(OC)c1
InChIInChI=1S/C15H14BrN3O3S/c1-21-11-3-4-12(13(6-11)22-2)18-15(23)19-14(20)9-5-10(16)8-17-7-9/h3-8H,1-2H3,(H2,18,19,20,23)
InChIKeyLJVVPSDJQQKVBU-UHFFFAOYSA-N
XLogP2.99
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]pyridine-3-carboxamide (CID 1207605) is 5-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]pyridine-3-carboxamide is COc1ccc(NC(=S)NC(=O)c2cncc(Br)c2)c(OC)c1.
What is the InChIKey of 5-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The InChIKey is LJVVPSDJQQKVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O3S/c1-21-11-3-4-12(13(6-11)22-2)18-15(23)19-14(20)9-5-10(16)8-17-7-9/h3-8H,1-2H3,(H2,18,19,20,23).
What are the key properties of 5-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
5-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]pyridine-3-carboxamide has a molecular weight of 396.27 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 1207605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).