N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]butanamide

C25H24ClN3O3S — CID 23098096

IUPACN-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)c1
InChIInChI=1S/C25H24ClN3O3S/c1-3-5-23(30)27-18-6-4-7-19(15-18)28-25(33)29-24(31)13-11-20-10-12-22(32-20)17-9-8-16(2)21(26)14-17/h4,6-15H,3,5H2,1-2H3,(H,27,30)(H2,28,29,31,33)/b13-11+
InChIKeyRQJIOASEOZAEFP-ACCUITESSA-N
MW482.01 g/mol
LogP6.17
Rot. Bonds7

About N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]butanamide

N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]butanamide (PubChem CID 23098096) has the molecular formula C25H24ClN3O3S and a molecular weight of 482.01 g/mol. Its IUPAC name is N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]butanamide
PubChem CID23098096
Molecular FormulaC25H24ClN3O3S
Molecular Weight482.01 g/mol
Exact Mass481.12
IUPAC NameN-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)c1
InChIInChI=1S/C25H24ClN3O3S/c1-3-5-23(30)27-18-6-4-7-19(15-18)28-25(33)29-24(31)13-11-20-10-12-22(32-20)17-9-8-16(2)21(26)14-17/h4,6-15H,3,5H2,1-2H3,(H,27,30)(H2,28,29,31,33)/b13-11+
InChIKeyRQJIOASEOZAEFP-ACCUITESSA-N
XLogP6.17
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.01
LogP ≤ 56.17
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

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 22775709
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(phenylcarbamothioyl)prop-2-enamide
CID 19630661
(E)-N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 22781802
N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 23101536
N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-2-methylbenzamide
CID 21168254
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3,5-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 23096087
N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 21167590
(E)-N-[(4-butan-2-ylphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 22782880
(E)-N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 51617567
3-chloro-N-[4-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 21169601
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 17114339
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 22781418

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]butanamide?
The IUPAC name of N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]butanamide (CID 23098096) is N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]butanamide.
What is the SMILES notation for N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]butanamide?
The canonical SMILES for N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]butanamide is CCCC(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)c1.
What is the InChIKey of N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]butanamide?
The InChIKey is RQJIOASEOZAEFP-ACCUITESSA-N. The full InChI is InChI=1S/C25H24ClN3O3S/c1-3-5-23(30)27-18-6-4-7-19(15-18)28-25(33)29-24(31)13-11-20-10-12-22(32-20)17-9-8-16(2)21(26)14-17/h4,6-15H,3,5H2,1-2H3,(H,27,30)(H2,28,29,31,33)/b13-11+.
What are the key properties of N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]butanamide?
N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]butanamide has a molecular weight of 482.01 g/mol, XLogP of 6.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]butanamide is sourced from PubChem (CID 23098096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).