N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide

C20H15BrF2N2O2S — CID 5039056

IUPACN-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)NC(=S)Nc3c(F)cc(F)cc3Br)o2)cc1C
InChIInChI=1S/C20H15BrF2N2O2S/c1-10-3-4-12(7-11(10)2)16-5-6-17(27-16)19(26)25-20(28)24-18-14(21)8-13(22)9-15(18)23/h3-9H,1-2H3,(H2,24,25,26,28)
InChIKeyMOUAPYJJTXNKHJ-UHFFFAOYSA-N
MW465.32 g/mol
LogP5.73
Rot. Bonds3

About N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide

N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide (PubChem CID 5039056) has the molecular formula C20H15BrF2N2O2S and a molecular weight of 465.32 g/mol. Its IUPAC name is N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
PubChem CID5039056
Molecular FormulaC20H15BrF2N2O2S
Molecular Weight465.32 g/mol
Exact Mass464.00
IUPAC NameN-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)NC(=S)Nc3c(F)cc(F)cc3Br)o2)cc1C
InChIInChI=1S/C20H15BrF2N2O2S/c1-10-3-4-12(7-11(10)2)16-5-6-17(27-16)19(26)25-20(28)24-18-14(21)8-13(22)9-15(18)23/h3-9H,1-2H3,(H2,24,25,26,28)
InChIKeyMOUAPYJJTXNKHJ-UHFFFAOYSA-N
XLogP5.73
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.32
LogP ≤ 55.73
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-(3,4-dimethylphenyl)-N-[(3-fluorophenyl)carbamothioyl]furan-2-carboxamide
CID 3450386
N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3913723
N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17113464
5-(3,4-dimethylphenyl)-N-[(2,3-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 5097661
N-[(5-chloro-2-methoxyphenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3511927
3-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
CID 5021746
5-(3,4-dimethylphenyl)-N-[(4-ethoxyphenyl)carbamothioyl]furan-2-carboxamide
CID 3942055
N-[(2-cyanophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3938599
ethyl 4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoate
CID 3371575
2-chloro-4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
CID 3251427
1-(2-bromo-4,6-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 19679760
1-[5-(4-bromo-3-fluorophenyl)furan-2-yl]ethanone
CID 65437595

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?
The IUPAC name of N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide (CID 5039056) is N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?
The canonical SMILES for N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide is Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3c(F)cc(F)cc3Br)o2)cc1C.
What is the InChIKey of N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?
The InChIKey is MOUAPYJJTXNKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF2N2O2S/c1-10-3-4-12(7-11(10)2)16-5-6-17(27-16)19(26)25-20(28)24-18-14(21)8-13(22)9-15(18)23/h3-9H,1-2H3,(H2,24,25,26,28).
What are the key properties of N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?
N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide has a molecular weight of 465.32 g/mol, XLogP of 5.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide is sourced from PubChem (CID 5039056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).