5-bromo-N-[(2,6-dimethylphenyl)carbamothioyl]furan-2-carboxamide

C14H13BrN2O2S — CID 2234382

IUPAC5-bromo-N-[(2,6-dimethylphenyl)carbamothioyl]furan-2-carboxamide
SMILESCc1cccc(C)c1NC(=S)NC(=O)c1ccc(Br)o1
InChIInChI=1S/C14H13BrN2O2S/c1-8-4-3-5-9(2)12(8)16-14(20)17-13(18)10-6-7-11(15)19-10/h3-7H,1-2H3,(H2,16,17,18,20)
InChIKeySQPHTEHKMSXMNR-UHFFFAOYSA-N
MW353.24 g/mol
LogP3.79
Rot. Bonds2

About 5-bromo-N-[(2,6-dimethylphenyl)carbamothioyl]furan-2-carboxamide

5-bromo-N-[(2,6-dimethylphenyl)carbamothioyl]furan-2-carboxamide (PubChem CID 2234382) has the molecular formula C14H13BrN2O2S and a molecular weight of 353.24 g/mol. Its IUPAC name is 5-bromo-N-[(2,6-dimethylphenyl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2,6-dimethylphenyl)carbamothioyl]furan-2-carboxamide
PubChem CID2234382
Molecular FormulaC14H13BrN2O2S
Molecular Weight353.24 g/mol
Exact Mass351.99
IUPAC Name5-bromo-N-[(2,6-dimethylphenyl)carbamothioyl]furan-2-carboxamide
SMILESCc1cccc(C)c1NC(=S)NC(=O)c1ccc(Br)o1
InChIInChI=1S/C14H13BrN2O2S/c1-8-4-3-5-9(2)12(8)16-14(20)17-13(18)10-6-7-11(15)19-10/h3-7H,1-2H3,(H2,16,17,18,20)
InChIKeySQPHTEHKMSXMNR-UHFFFAOYSA-N
XLogP3.79
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2,6-dimethylphenyl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[(2,6-dimethylphenyl)carbamothioyl]furan-2-carboxamide (CID 2234382) is 5-bromo-N-[(2,6-dimethylphenyl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(2,6-dimethylphenyl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(2,6-dimethylphenyl)carbamothioyl]furan-2-carboxamide is Cc1cccc(C)c1NC(=S)NC(=O)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-[(2,6-dimethylphenyl)carbamothioyl]furan-2-carboxamide?
The InChIKey is SQPHTEHKMSXMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S/c1-8-4-3-5-9(2)12(8)16-14(20)17-13(18)10-6-7-11(15)19-10/h3-7H,1-2H3,(H2,16,17,18,20).
What are the key properties of 5-bromo-N-[(2,6-dimethylphenyl)carbamothioyl]furan-2-carboxamide?
5-bromo-N-[(2,6-dimethylphenyl)carbamothioyl]furan-2-carboxamide has a molecular weight of 353.24 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2,6-dimethylphenyl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 2234382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).