N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide

C26H25N3O3S — CID 17233696

IUPACN-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(NC(=O)CCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H25N3O3S/c1-32-23-15-7-20(8-16-23)10-18-25(31)29-26(33)28-22-13-11-21(12-14-22)27-24(30)17-9-19-5-3-2-4-6-19/h2-8,10-16,18H,9,17H2,1H3,(H,27,30)(H2,28,29,31,33)/b18-10+
InChIKeyFCLVADUKPFHXCA-VCHYOVAHSA-N
MW459.57 g/mol
LogP4.79
Rot. Bonds8

About N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide

N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide (PubChem CID 17233696) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide
PubChem CID17233696
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC NameN-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(NC(=O)CCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H25N3O3S/c1-32-23-15-7-20(8-16-23)10-18-25(31)29-26(33)28-22-13-11-21(12-14-22)27-24(30)17-9-19-5-3-2-4-6-19/h2-8,10-16,18H,9,17H2,1H3,(H,27,30)(H2,28,29,31,33)/b18-10+
InChIKeyFCLVADUKPFHXCA-VCHYOVAHSA-N
XLogP4.79
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.79
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

N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]-3-phenylpropanamide
CID 17233523
4-methoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233680
N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide
CID 17223157
methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1040452
ethyl (E)-4-oxo-4-[[4-(3-phenylpropanoylamino)phenyl]carbamothioylamino]but-2-enoate
CID 17233713
(E)-1-(4-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 162400827
(E)-3-[4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid
CID 45387481
(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 45006533
3-(4-methylphenyl)-N-[(4-phenylmethoxyphenyl)carbamothioyl]prop-2-enamide
CID 4947645
3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17233671
(E)-N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17116358
N-[4-[[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]pentanamide
CID 4926510

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide?
The IUPAC name of N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide (CID 17233696) is N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide?
The canonical SMILES for N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide is COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(NC(=O)CCc3ccccc3)cc2)cc1.
What is the InChIKey of N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide?
The InChIKey is FCLVADUKPFHXCA-VCHYOVAHSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-32-23-15-7-20(8-16-23)10-18-25(31)29-26(33)28-22-13-11-21(12-14-22)27-24(30)17-9-19-5-3-2-4-6-19/h2-8,10-16,18H,9,17H2,1H3,(H,27,30)(H2,28,29,31,33)/b18-10+.
What are the key properties of N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide?
N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide has a molecular weight of 459.57 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 17233696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).