5-bromo-N-[3-[(Z)-N-[(2,4-difluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide

C20H15BrF2N4O2S — CID 28693402

IUPAC5-bromo-N-[3-[(Z)-N-[(2,4-difluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
SMILESC/C(=N/NC(=S)Nc1ccc(F)cc1F)c1cccc(NC(=O)c2ccc(Br)o2)c1
InChIInChI=1S/C20H15BrF2N4O2S/c1-11(26-27-20(30)25-16-6-5-13(22)10-15(16)23)12-3-2-4-14(9-12)24-19(28)17-7-8-18(21)29-17/h2-10H,1H3,(H,24,28)(H2,25,27,30)/b26-11-
InChIKeyAUPYXSHCRVWHIO-RAWMCFOBSA-N
MW493.33 g/mol
LogP5.28
Rot. Bonds5

About 5-bromo-N-[3-[(Z)-N-[(2,4-difluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide

5-bromo-N-[3-[(Z)-N-[(2,4-difluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide (PubChem CID 28693402) has the molecular formula C20H15BrF2N4O2S and a molecular weight of 493.33 g/mol. Its IUPAC name is 5-bromo-N-[3-[(Z)-N-[(2,4-difluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[3-[(Z)-N-[(2,4-difluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
PubChem CID28693402
Molecular FormulaC20H15BrF2N4O2S
Molecular Weight493.33 g/mol
Exact Mass492.01
IUPAC Name5-bromo-N-[3-[(Z)-N-[(2,4-difluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
SMILESC/C(=N/NC(=S)Nc1ccc(F)cc1F)c1cccc(NC(=O)c2ccc(Br)o2)c1
InChIInChI=1S/C20H15BrF2N4O2S/c1-11(26-27-20(30)25-16-6-5-13(22)10-15(16)23)12-3-2-4-14(9-12)24-19(28)17-7-8-18(21)29-17/h2-10H,1H3,(H,24,28)(H2,25,27,30)/b26-11-
InChIKeyAUPYXSHCRVWHIO-RAWMCFOBSA-N
XLogP5.28
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.33
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
CID 24697212
5-bromo-N-[3-[(4-fluorophenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 26158861
5-bromo-N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]furan-2-carboxamide
CID 4105302
5-bromo-N-(3-carbamothioylphenyl)furan-2-carboxamide
CID 24691295
1-[(Z)-1-(2-bromophenyl)ethylideneamino]-3-(2,4-difluorophenyl)thiourea
CID 6055009
5-bromo-N-[3-[(5-bromofuran-2-carbonyl)amino]phenyl]furan-2-carboxamide
CID 3460668
3-[(3-bromobenzoyl)amino]-N-[1-(4-fluorophenyl)ethylideneamino]benzamide
CID 86809554
5-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 26167273
1-[(E)-1-(3-bromophenyl)ethylideneamino]-3-(3-methoxyphenyl)thiourea
CID 18283865
N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide
CID 4087399
5-bromo-N-[3-[(Z)-N-[(2,4-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
CID 21167597
5-bromo-N-[4-[(Z)-N-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
CID 6106697

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-[(Z)-N-[(2,4-difluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[3-[(Z)-N-[(2,4-difluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide (CID 28693402) is 5-bromo-N-[3-[(Z)-N-[(2,4-difluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[3-[(Z)-N-[(2,4-difluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[3-[(Z)-N-[(2,4-difluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide is C/C(=N/NC(=S)Nc1ccc(F)cc1F)c1cccc(NC(=O)c2ccc(Br)o2)c1.
What is the InChIKey of 5-bromo-N-[3-[(Z)-N-[(2,4-difluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide?
The InChIKey is AUPYXSHCRVWHIO-RAWMCFOBSA-N. The full InChI is InChI=1S/C20H15BrF2N4O2S/c1-11(26-27-20(30)25-16-6-5-13(22)10-15(16)23)12-3-2-4-14(9-12)24-19(28)17-7-8-18(21)29-17/h2-10H,1H3,(H,24,28)(H2,25,27,30)/b26-11-.
What are the key properties of 5-bromo-N-[3-[(Z)-N-[(2,4-difluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide?
5-bromo-N-[3-[(Z)-N-[(2,4-difluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide has a molecular weight of 493.33 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-[(Z)-N-[(2,4-difluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 28693402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).