N-benzyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-methylbenzamide

C26H25N3O3S — CID 6234295

IUPACN-benzyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-methylbenzamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2C(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C26H25N3O3S/c1-29(18-20-8-4-3-5-9-20)25(31)22-10-6-7-11-23(22)27-26(33)28-24(30)17-14-19-12-15-21(32-2)16-13-19/h3-17H,18H2,1-2H3,(H2,27,28,30,33)/b17-14+
InChIKeyMRQWFNQNGMYDRY-SAPNQHFASA-N
MW459.57 g/mol
LogP4.49
Rot. Bonds7

About N-benzyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-methylbenzamide

N-benzyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-methylbenzamide (PubChem CID 6234295) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-benzyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-methylbenzamide
PubChem CID6234295
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC NameN-benzyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-methylbenzamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2C(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C26H25N3O3S/c1-29(18-20-8-4-3-5-9-20)25(31)22-10-6-7-11-23(22)27-26(33)28-24(30)17-14-19-12-15-21(32-2)16-13-19/h3-17H,18H2,1-2H3,(H2,27,28,30,33)/b17-14+
InChIKeyMRQWFNQNGMYDRY-SAPNQHFASA-N
XLogP4.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.49
H-Bond Donors ≤ 52
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

2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 4772753
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
CID 6210684
N-benzyl-N-methyl-2-(3-naphthalen-1-ylprop-2-enoylcarbamothioylamino)benzamide
CID 4937556
N-benzyl-N-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]benzamide
CID 4937429
ethyl (E)-4-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 6234302
N-benzyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide
CID 6234287
N-[(2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 871823
N-[(2-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 920789
N-benzyl-N-methyl-2-(propanoylcarbamothioylamino)benzamide
CID 4937547
(E)-3-(4-methoxyphenyl)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234009
N-benzyl-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17312053
N-benzyl-2-(hexanoylcarbamothioylamino)-N-methylbenzamide
CID 4954109

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-methylbenzamide?
The IUPAC name of N-benzyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-methylbenzamide (CID 6234295) is N-benzyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-methylbenzamide.
What is the SMILES notation for N-benzyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-methylbenzamide?
The canonical SMILES for N-benzyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-methylbenzamide is COc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2C(=O)N(C)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-methylbenzamide?
The InChIKey is MRQWFNQNGMYDRY-SAPNQHFASA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-29(18-20-8-4-3-5-9-20)25(31)22-10-6-7-11-23(22)27-26(33)28-24(30)17-14-19-12-15-21(32-2)16-13-19/h3-17H,18H2,1-2H3,(H2,27,28,30,33)/b17-14+.
What are the key properties of N-benzyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-methylbenzamide?
N-benzyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-methylbenzamide has a molecular weight of 459.57 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-methylbenzamide is sourced from PubChem (CID 6234295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).