2-methyl-N-[3-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide

C28H23N3O3S — CID 17274764

IUPAC2-methyl-N-[3-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
SMILESCc1ccccc1C(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)c1
InChIInChI=1S/C28H23N3O3S/c1-19-8-5-6-13-24(19)27(33)29-21-11-7-12-22(18-21)30-28(35)31-26(32)17-15-23-14-16-25(34-23)20-9-3-2-4-10-20/h2-18H,1H3,(H,29,33)(H2,30,31,32,35)/b17-15+
InChIKeyXJEPXEUPIDCKMS-BMRADRMJSA-N
MW481.58 g/mol
LogP6.03
Rot. Bonds6

About 2-methyl-N-[3-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide

2-methyl-N-[3-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide (PubChem CID 17274764) has the molecular formula C28H23N3O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 2-methyl-N-[3-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[3-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
PubChem CID17274764
Molecular FormulaC28H23N3O3S
Molecular Weight481.58 g/mol
Exact Mass481.15
IUPAC Name2-methyl-N-[3-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
SMILESCc1ccccc1C(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)c1
InChIInChI=1S/C28H23N3O3S/c1-19-8-5-6-13-24(19)27(33)29-21-11-7-12-22(18-21)30-28(35)31-26(32)17-15-23-14-16-25(34-23)20-9-3-2-4-10-20/h2-18H,1H3,(H,29,33)(H2,30,31,32,35)/b17-15+
InChIKeyXJEPXEUPIDCKMS-BMRADRMJSA-N
XLogP6.03
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-2-methylbenzamide
CID 21168254
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-(phenylcarbamothioyl)prop-2-enamide
CID 19630661
(E)-N-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17274529
4-tert-butyl-N-[4-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17274324
(E)-N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17336319
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 22775709
(E)-N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17274464
N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 21167590
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 17114339
N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]butanamide
CID 23098096
3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide
CID 3270147

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The IUPAC name of 2-methyl-N-[3-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide (CID 17274764) is 2-methyl-N-[3-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide.
What is the SMILES notation for 2-methyl-N-[3-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The canonical SMILES for 2-methyl-N-[3-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide is Cc1ccccc1C(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)c1.
What is the InChIKey of 2-methyl-N-[3-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The InChIKey is XJEPXEUPIDCKMS-BMRADRMJSA-N. The full InChI is InChI=1S/C28H23N3O3S/c1-19-8-5-6-13-24(19)27(33)29-21-11-7-12-22(18-21)30-28(35)31-26(32)17-15-23-14-16-25(34-23)20-9-3-2-4-10-20/h2-18H,1H3,(H,29,33)(H2,30,31,32,35)/b17-15+.
What are the key properties of 2-methyl-N-[3-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
2-methyl-N-[3-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide has a molecular weight of 481.58 g/mol, XLogP of 6.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 17274764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).