N-ethyl-N-phenyl-4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzamide

C25H23N3O2S — CID 17229872

IUPACN-ethyl-N-phenyl-4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzamide
SMILESCCN(C(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C25H23N3O2S/c1-2-28(22-11-7-4-8-12-22)24(30)20-14-16-21(17-15-20)26-25(31)27-23(29)18-13-19-9-5-3-6-10-19/h3-18H,2H2,1H3,(H2,26,27,29,31)/b18-13+
InChIKeySOXZABRMWQASEL-QGOAFFKASA-N
MW429.55 g/mol
LogP4.88
Rot. Bonds6

About N-ethyl-N-phenyl-4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzamide

N-ethyl-N-phenyl-4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzamide (PubChem CID 17229872) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-ethyl-N-phenyl-4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-ethyl-N-phenyl-4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzamide
PubChem CID17229872
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC NameN-ethyl-N-phenyl-4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzamide
SMILESCCN(C(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C25H23N3O2S/c1-2-28(22-11-7-4-8-12-22)24(30)20-14-16-21(17-15-20)26-25(31)27-23(29)18-13-19-9-5-3-6-10-19/h3-18H,2H2,1H3,(H2,26,27,29,31)/b18-13+
InChIKeySOXZABRMWQASEL-QGOAFFKASA-N
XLogP4.88
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.88
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

3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17222207
N-ethyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 17222112
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786688
methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
4-[(4-bromobenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 54791552
methyl 4-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 17229908
N-methyl-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 17230498
N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766
N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17229895
propyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate
CID 2905781
4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 26158359
N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1380280

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-phenyl-4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzamide?
The IUPAC name of N-ethyl-N-phenyl-4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzamide (CID 17229872) is N-ethyl-N-phenyl-4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-ethyl-N-phenyl-4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-ethyl-N-phenyl-4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzamide is CCN(C(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of N-ethyl-N-phenyl-4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzamide?
The InChIKey is SOXZABRMWQASEL-QGOAFFKASA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-2-28(22-11-7-4-8-12-22)24(30)20-14-16-21(17-15-20)26-25(31)27-23(29)18-13-19-9-5-3-6-10-19/h3-18H,2H2,1H3,(H2,26,27,29,31)/b18-13+.
What are the key properties of N-ethyl-N-phenyl-4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzamide?
N-ethyl-N-phenyl-4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzamide has a molecular weight of 429.55 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-phenyl-4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 17229872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).