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

C27H27N3O4S — CID 17223157

IUPACN-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(NC(=O)CCc3ccccc3)c2)cc1OC
InChIInChI=1S/C27H27N3O4S/c1-33-23-14-11-20(17-24(23)34-2)13-16-26(32)30-27(35)29-22-10-6-9-21(18-22)28-25(31)15-12-19-7-4-3-5-8-19/h3-11,13-14,16-18H,12,15H2,1-2H3,(H,28,31)(H2,29,30,32,35)/b16-13+
InChIKeyFRTOLMQIKVWYGK-DTQAZKPQSA-N
MW489.60 g/mol
LogP4.80
Rot. Bonds9

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

N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide (PubChem CID 17223157) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide
PubChem CID17223157
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC NameN-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(NC(=O)CCc3ccccc3)c2)cc1OC
InChIInChI=1S/C27H27N3O4S/c1-33-23-14-11-20(17-24(23)34-2)13-16-26(32)30-27(35)29-22-10-6-9-21(18-22)28-25(31)15-12-19-7-4-3-5-8-19/h3-11,13-14,16-18H,12,15H2,1-2H3,(H,28,31)(H2,29,30,32,35)/b16-13+
InChIKeyFRTOLMQIKVWYGK-DTQAZKPQSA-N
XLogP4.80
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(E)-3-(3,4-dimethoxyphenyl)-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 17188609
(E)-3-(3,4-dimethoxyphenyl)-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]prop-2-enamide
CID 17231628
(E)-3-(3,4-dimethoxyphenyl)-N-[(3-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 6234551
N-[(3-acetylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230619
N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide
CID 17233696
(E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1380290
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615
N-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235714
3-phenyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17223129
(E)-N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 46762156
(E)-3-(3,4-dimethoxyphenyl)-N-[(3-propoxyphenyl)carbamothioyl]prop-2-enamide
CID 54788566
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 54788609

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide?
The IUPAC name of N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide (CID 17223157) is N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide?
The canonical SMILES for N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide is COc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(NC(=O)CCc3ccccc3)c2)cc1OC.
What is the InChIKey of N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide?
The InChIKey is FRTOLMQIKVWYGK-DTQAZKPQSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-33-23-14-11-20(17-24(23)34-2)13-16-26(32)30-27(35)29-22-10-6-9-21(18-22)28-25(31)15-12-19-7-4-3-5-8-19/h3-11,13-14,16-18H,12,15H2,1-2H3,(H,28,31)(H2,29,30,32,35)/b16-13+.
What are the key properties of N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide?
N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide has a molecular weight of 489.60 g/mol, XLogP of 4.80, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 17223157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).