(E)-N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide

C21H17BrN2O2S — CID 17274464

IUPAC(E)-N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
SMILESCc1cc(Br)ccc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccccc2)o1
InChIInChI=1S/C21H17BrN2O2S/c1-14-13-16(22)7-10-18(14)23-21(27)24-20(25)12-9-17-8-11-19(26-17)15-5-3-2-4-6-15/h2-13H,1H3,(H2,23,24,25,27)/b12-9+
InChIKeyPSVLRQIYUFTGLD-FMIVXFBMSA-N
MW441.35 g/mol
LogP5.54
Rot. Bonds4

About (E)-N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide

(E)-N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (PubChem CID 17274464) has the molecular formula C21H17BrN2O2S and a molecular weight of 441.35 g/mol. Its IUPAC name is (E)-N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
PubChem CID17274464
Molecular FormulaC21H17BrN2O2S
Molecular Weight441.35 g/mol
Exact Mass440.02
IUPAC Name(E)-N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
SMILESCc1cc(Br)ccc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccccc2)o1
InChIInChI=1S/C21H17BrN2O2S/c1-14-13-16(22)7-10-18(14)23-21(27)24-20(25)12-9-17-8-11-19(26-17)15-5-3-2-4-6-15/h2-13H,1H3,(H2,23,24,25,27)/b12-9+
InChIKeyPSVLRQIYUFTGLD-FMIVXFBMSA-N
XLogP5.54
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.35
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[5-(4-chlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 3882176
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 22779420
(E)-N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17336300
2-methyl-N-[3-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17274764
(E)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17099085
(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-methylquinolin-8-yl)carbamothioyl]prop-2-enamide
CID 17313447
N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 4008388
(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-chloro-3-pyridinyl)carbamothioyl]prop-2-enamide
CID 17314103
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(phenylcarbamothioyl)prop-2-enamide
CID 19630661
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-fluorophenyl)carbamothioyl]prop-2-enamide
CID 22776381
N-[(4-bromophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 3904939
(E)-N-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17274529

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (CID 17274464) is (E)-N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is Cc1cc(Br)ccc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccccc2)o1.
What is the InChIKey of (E)-N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The InChIKey is PSVLRQIYUFTGLD-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H17BrN2O2S/c1-14-13-16(22)7-10-18(14)23-21(27)24-20(25)12-9-17-8-11-19(26-17)15-5-3-2-4-6-15/h2-13H,1H3,(H2,23,24,25,27)/b12-9+.
What are the key properties of (E)-N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
(E)-N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide has a molecular weight of 441.35 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 17274464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).