N-[4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-3-methylbenzamide

C28H21Cl2N3O3S — CID 17315703

IUPACN-[4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(NC(=S)NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)cc2)c1
InChIInChI=1S/C28H21Cl2N3O3S/c1-17-3-2-4-18(13-17)27(35)31-22-5-7-23(8-6-22)32-28(37)33-26(34)12-10-24-9-11-25(36-24)19-14-20(29)16-21(30)15-19/h2-16H,1H3,(H,31,35)(H2,32,33,34,37)/b12-10+
InChIKeyZPKRIAJZIOKWBB-ZRDIBKRKSA-N
MW550.47 g/mol
LogP7.34
Rot. Bonds6

About N-[4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-3-methylbenzamide

N-[4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-3-methylbenzamide (PubChem CID 17315703) has the molecular formula C28H21Cl2N3O3S and a molecular weight of 550.47 g/mol. Its IUPAC name is N-[4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-3-methylbenzamide
PubChem CID17315703
Molecular FormulaC28H21Cl2N3O3S
Molecular Weight550.47 g/mol
Exact Mass549.07
IUPAC NameN-[4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(NC(=S)NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)cc2)c1
InChIInChI=1S/C28H21Cl2N3O3S/c1-17-3-2-4-18(13-17)27(35)31-22-5-7-23(8-6-22)32-28(37)33-26(34)12-10-24-9-11-25(36-24)19-14-20(29)16-21(30)15-19/h2-16H,1H3,(H,31,35)(H2,32,33,34,37)/b12-10+
InChIKeyZPKRIAJZIOKWBB-ZRDIBKRKSA-N
XLogP7.34
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.47
LogP ≤ 57.34
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

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-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 22779420
N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 23101536
2-chloro-4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid
CID 17114395
N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17315804
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]prop-2-enamide
CID 17315674
(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-[(3,5-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 23096087
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
CID 17114348
4-tert-butyl-N-[4-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17274324
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-sulfanylphenyl)carbamothioyl]prop-2-enamide
CID 17103938

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-3-methylbenzamide?
The IUPAC name of N-[4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-3-methylbenzamide (CID 17315703) is N-[4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-3-methylbenzamide?
The canonical SMILES for N-[4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccc(NC(=S)NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)cc2)c1.
What is the InChIKey of N-[4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-3-methylbenzamide?
The InChIKey is ZPKRIAJZIOKWBB-ZRDIBKRKSA-N. The full InChI is InChI=1S/C28H21Cl2N3O3S/c1-17-3-2-4-18(13-17)27(35)31-22-5-7-23(8-6-22)32-28(37)33-26(34)12-10-24-9-11-25(36-24)19-14-20(29)16-21(30)15-19/h2-16H,1H3,(H,31,35)(H2,32,33,34,37)/b12-10+.
What are the key properties of N-[4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-3-methylbenzamide?
N-[4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-3-methylbenzamide has a molecular weight of 550.47 g/mol, XLogP of 7.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-3-methylbenzamide is sourced from PubChem (CID 17315703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).