5-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide

C14H13BrN2O2S — CID 3283056

IUPAC5-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
SMILESCc1cc(C)cc(NC(=S)NC(=O)c2ccc(Br)o2)c1
InChIInChI=1S/C14H13BrN2O2S/c1-8-5-9(2)7-10(6-8)16-14(20)17-13(18)11-3-4-12(15)19-11/h3-7H,1-2H3,(H2,16,17,18,20)
InChIKeyLKFPNDYUSOJQOH-UHFFFAOYSA-N
MW353.24 g/mol
LogP3.79
Rot. Bonds2

About 5-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide

5-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide (PubChem CID 3283056) has the molecular formula C14H13BrN2O2S and a molecular weight of 353.24 g/mol. Its IUPAC name is 5-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
PubChem CID3283056
Molecular FormulaC14H13BrN2O2S
Molecular Weight353.24 g/mol
Exact Mass351.99
IUPAC Name5-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
SMILESCc1cc(C)cc(NC(=S)NC(=O)c2ccc(Br)o2)c1
InChIInChI=1S/C14H13BrN2O2S/c1-8-5-9(2)7-10(6-8)16-14(20)17-13(18)11-3-4-12(15)19-11/h3-7H,1-2H3,(H2,16,17,18,20)
InChIKeyLKFPNDYUSOJQOH-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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Related Compounds

5-bromo-N-[[4-(diethylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 3280655
5-(2,4-dichlorophenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 22777171
5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3283055
5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3255395
5-bromo-N-[(2-ethyl-6-methylphenyl)carbamothioyl]furan-2-carboxamide
CID 4936274
2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1343938
5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]furan-2-carboxamide
CID 4503366
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide
CID 4503159
5-bromo-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide
CID 4503360
5-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 26167273
5-bromo-N-(3,4-dimethylphenyl)furan-2-carboxamide
CID 730613
N-(2-amino-4,6-dimethylphenyl)-5-bromofuran-2-carboxamide
CID 91687418

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide (CID 3283056) is 5-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide is Cc1cc(C)cc(NC(=S)NC(=O)c2ccc(Br)o2)c1.
What is the InChIKey of 5-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide?
The InChIKey is LKFPNDYUSOJQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S/c1-8-5-9(2)7-10(6-8)16-14(20)17-13(18)11-3-4-12(15)19-11/h3-7H,1-2H3,(H2,16,17,18,20).
What are the key properties of 5-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide?
5-bromo-N-[(3,5-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-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 3283056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).