N-benzyl-2-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzamide

C25H23N3O2S — CID 4930656

IUPACN-benzyl-2-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzamide
SMILESCc1ccc(C=CC(=O)NC(=S)Nc2ccccc2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C25H23N3O2S/c1-18-11-13-19(14-12-18)15-16-23(29)28-25(31)27-22-10-6-5-9-21(22)24(30)26-17-20-7-3-2-4-8-20/h2-16H,17H2,1H3,(H,26,30)(H2,27,28,29,31)
InChIKeyDPCAFKXMSZMNQA-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.45
Rot. Bonds6

About N-benzyl-2-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzamide

N-benzyl-2-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzamide (PubChem CID 4930656) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-benzyl-2-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzamide.

Molecular Properties

Compound NameN-benzyl-2-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzamide
PubChem CID4930656
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC NameN-benzyl-2-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzamide
SMILESCc1ccc(C=CC(=O)NC(=S)Nc2ccccc2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C25H23N3O2S/c1-18-11-13-19(14-12-18)15-16-23(29)28-25(31)27-22-10-6-5-9-21(22)24(30)26-17-20-7-3-2-4-8-20/h2-16H,17H2,1H3,(H,26,30)(H2,27,28,29,31)
InChIKeyDPCAFKXMSZMNQA-UHFFFAOYSA-N
XLogP4.45
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.45
H-Bond Donors ≤ 53
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

N-benzyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 6233688
N-[(4-methylphenyl)methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 17320578
N-benzyl-2-[(4-methylbenzoyl)carbamothioylamino]benzamide
CID 4930645
ethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 4930693
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 17195724
2-(3-phenylprop-2-enoylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4932681
N-[(2-bromophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3263463
2-(benzoylcarbamothioylamino)-N-benzylbenzamide
CID 4930615
N-benzyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 4930662
N-butyl-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 17195820
N-benzyl-2-[[2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetyl]amino]benzamide
CID 24676587
N-(furan-2-ylmethyl)-2-[3-(4-methylphenyl)prop-2-enoylamino]benzamide
CID 5115759

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzamide?
The IUPAC name of N-benzyl-2-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzamide (CID 4930656) is N-benzyl-2-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzamide.
What is the SMILES notation for N-benzyl-2-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzamide?
The canonical SMILES for N-benzyl-2-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzamide is Cc1ccc(C=CC(=O)NC(=S)Nc2ccccc2C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-2-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzamide?
The InChIKey is DPCAFKXMSZMNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-18-11-13-19(14-12-18)15-16-23(29)28-25(31)27-22-10-6-5-9-21(22)24(30)26-17-20-7-3-2-4-8-20/h2-16H,17H2,1H3,(H,26,30)(H2,27,28,29,31).
What are the key properties of N-benzyl-2-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzamide?
N-benzyl-2-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzamide has a molecular weight of 429.55 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzamide is sourced from PubChem (CID 4930656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).