5-bromo-N-[[4-(diethylamino)phenyl]carbamothioyl]furan-2-carboxamide

C16H18BrN3O2S — CID 3280655

IUPAC5-bromo-N-[[4-(diethylamino)phenyl]carbamothioyl]furan-2-carboxamide
SMILESCCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C16H18BrN3O2S/c1-3-20(4-2)12-7-5-11(6-8-12)18-16(23)19-15(21)13-9-10-14(17)22-13/h5-10H,3-4H2,1-2H3,(H2,18,19,21,23)
InChIKeyBXDMFIKYYSXPBQ-UHFFFAOYSA-N
MW396.31 g/mol
LogP4.02
Rot. Bonds5

About 5-bromo-N-[[4-(diethylamino)phenyl]carbamothioyl]furan-2-carboxamide

5-bromo-N-[[4-(diethylamino)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 3280655) has the molecular formula C16H18BrN3O2S and a molecular weight of 396.31 g/mol. Its IUPAC name is 5-bromo-N-[[4-(diethylamino)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(diethylamino)phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID3280655
Molecular FormulaC16H18BrN3O2S
Molecular Weight396.31 g/mol
Exact Mass395.03
IUPAC Name5-bromo-N-[[4-(diethylamino)phenyl]carbamothioyl]furan-2-carboxamide
SMILESCCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C16H18BrN3O2S/c1-3-20(4-2)12-7-5-11(6-8-12)18-16(23)19-15(21)13-9-10-14(17)22-13/h5-10H,3-4H2,1-2H3,(H2,18,19,21,23)
InChIKeyBXDMFIKYYSXPBQ-UHFFFAOYSA-N
XLogP4.02
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[4-(diethylamino)phenyl]furan-2-carboxamide
CID 738269
5-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 3283056
N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016545
5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3255395
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide
CID 4503159
N-[[4-(diethylamino)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 1016533
5-bromo-N-[(2-ethyl-6-methylphenyl)carbamothioyl]furan-2-carboxamide
CID 4936274
N-[[4-(diethylamino)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
CID 1340149
1-[4-(diethylamino)phenyl]-3-propylthiourea
CID 7942260
5-bromo-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17205947
N-[4-(diethylamino)phenyl]-5-(methoxymethyl)furan-2-carboxamide
CID 30838668
N-[[4-(diethylamino)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 4629597

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(diethylamino)phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[[4-(diethylamino)phenyl]carbamothioyl]furan-2-carboxamide (CID 3280655) is 5-bromo-N-[[4-(diethylamino)phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[[4-(diethylamino)phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[[4-(diethylamino)phenyl]carbamothioyl]furan-2-carboxamide is CCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(Br)o2)cc1.
What is the InChIKey of 5-bromo-N-[[4-(diethylamino)phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is BXDMFIKYYSXPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2S/c1-3-20(4-2)12-7-5-11(6-8-12)18-16(23)19-15(21)13-9-10-14(17)22-13/h5-10H,3-4H2,1-2H3,(H2,18,19,21,23).
What are the key properties of 5-bromo-N-[[4-(diethylamino)phenyl]carbamothioyl]furan-2-carboxamide?
5-bromo-N-[[4-(diethylamino)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 396.31 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(diethylamino)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 3280655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).