N-[(4-bromophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide

C20H14BrClN2O2S — CID 3904939

IUPACN-[(4-bromophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C20H14BrClN2O2S/c21-14-3-7-16(8-4-14)23-20(27)24-19(25)12-10-17-9-11-18(26-17)13-1-5-15(22)6-2-13/h1-12H,(H2,23,24,25,27)
InChIKeyLHCOEFGZEIUNND-UHFFFAOYSA-N
MW461.77 g/mol
LogP5.89
Rot. Bonds4

About N-[(4-bromophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide

N-[(4-bromophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 3904939) has the molecular formula C20H14BrClN2O2S and a molecular weight of 461.77 g/mol. Its IUPAC name is N-[(4-bromophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID3904939
Molecular FormulaC20H14BrClN2O2S
Molecular Weight461.77 g/mol
Exact Mass459.96
IUPAC NameN-[(4-bromophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C20H14BrClN2O2S/c21-14-3-7-16(8-4-14)23-20(27)24-19(25)12-10-17-9-11-18(26-17)13-1-5-15(22)6-2-13/h1-12H,(H2,23,24,25,27)
InChIKeyLHCOEFGZEIUNND-UHFFFAOYSA-N
XLogP5.89
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.77
LogP ≤ 55.89
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

(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-chloro-3-pyridinyl)carbamothioyl]prop-2-enamide
CID 17314103
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide
CID 3496669
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide
CID 22782307
3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide
CID 3270147
N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 4008388
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 3882176
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[(2S)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 26020570
3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 4590828
N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 3426666
(E)-N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 22781802
(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-phenylprop-2-enamide
CID 1352340
N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 5213145

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of N-[(4-bromophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (CID 3904939) is N-[(4-bromophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for N-[(4-bromophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for N-[(4-bromophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is O=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is LHCOEFGZEIUNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClN2O2S/c21-14-3-7-16(8-4-14)23-20(27)24-19(25)12-10-17-9-11-18(26-17)13-1-5-15(22)6-2-13/h1-12H,(H2,23,24,25,27).
What are the key properties of N-[(4-bromophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
N-[(4-bromophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 461.77 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 3904939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).