(E)-N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide

C25H25ClN2O2S — CID 51617567

IUPAC(E)-N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
SMILESCC[C@@H](C)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1
InChIInChI=1S/C25H25ClN2O2S/c1-4-16(2)18-7-9-20(10-8-18)27-25(31)28-24(29)14-12-21-11-13-23(30-21)19-6-5-17(3)22(26)15-19/h5-16H,4H2,1-3H3,(H2,27,28,29,31)/b14-12+/t16-/m1/s1
InChIKeyULVJNLFDGGNPNG-WCRPCQDQSA-N
MW453.01 g/mol
LogP6.95
Rot. Bonds6

About (E)-N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide

(E)-N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide (PubChem CID 51617567) has the molecular formula C25H25ClN2O2S and a molecular weight of 453.01 g/mol. Its IUPAC name is (E)-N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
PubChem CID51617567
Molecular FormulaC25H25ClN2O2S
Molecular Weight453.01 g/mol
Exact Mass452.13
IUPAC Name(E)-N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
SMILESCC[C@@H](C)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1
InChIInChI=1S/C25H25ClN2O2S/c1-4-16(2)18-7-9-20(10-8-18)27-25(31)28-24(29)14-12-21-11-13-23(30-21)19-6-5-17(3)22(26)15-19/h5-16H,4H2,1-3H3,(H2,27,28,29,31)/b14-12+/t16-/m1/s1
InChIKeyULVJNLFDGGNPNG-WCRPCQDQSA-N
XLogP6.95
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.01
LogP ≤ 56.95
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'}

Analyze (E)-N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[(4-butan-2-ylphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 22782880
(E)-N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 22781802
(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-[(3,5-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 23096087
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 22781418
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 22775709
3-chloro-N-[4-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 21169601
3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide
CID 71951970
N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]butanamide
CID 23098096
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
CID 21170068
N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 23101536
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 21169617

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide (CID 51617567) is (E)-N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide is CC[C@@H](C)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1.
What is the InChIKey of (E)-N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
The InChIKey is ULVJNLFDGGNPNG-WCRPCQDQSA-N. The full InChI is InChI=1S/C25H25ClN2O2S/c1-4-16(2)18-7-9-20(10-8-18)27-25(31)28-24(29)14-12-21-11-13-23(30-21)19-6-5-17(3)22(26)15-19/h5-16H,4H2,1-3H3,(H2,27,28,29,31)/b14-12+/t16-/m1/s1.
What are the key properties of (E)-N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
(E)-N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide has a molecular weight of 453.01 g/mol, XLogP of 6.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 51617567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).