(E)-3-(3,4-dimethoxyphenyl)-N-[(3-hydroxyphenyl)carbamothioyl]prop-2-enamide

C18H18N2O4S — CID 6234551

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[(3-hydroxyphenyl)carbamothioyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(O)c2)cc1OC
InChIInChI=1S/C18H18N2O4S/c1-23-15-8-6-12(10-16(15)24-2)7-9-17(22)20-18(25)19-13-4-3-5-14(21)11-13/h3-11,21H,1-2H3,(H2,19,20,22,25)/b9-7+
InChIKeyDOXRKZFGVCCZCW-VQHVLOKHSA-N
MW358.42 g/mol
LogP2.94
Rot. Bonds5

About (E)-3-(3,4-dimethoxyphenyl)-N-[(3-hydroxyphenyl)carbamothioyl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[(3-hydroxyphenyl)carbamothioyl]prop-2-enamide (PubChem CID 6234551) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[(3-hydroxyphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[(3-hydroxyphenyl)carbamothioyl]prop-2-enamide
PubChem CID6234551
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[(3-hydroxyphenyl)carbamothioyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(O)c2)cc1OC
InChIInChI=1S/C18H18N2O4S/c1-23-15-8-6-12(10-16(15)24-2)7-9-17(22)20-18(25)19-13-4-3-5-14(21)11-13/h3-11,21H,1-2H3,(H2,19,20,22,25)/b9-7+
InChIKeyDOXRKZFGVCCZCW-VQHVLOKHSA-N
XLogP2.94
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.94
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

N-[(3-acetylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230619
(E)-3-(3,4-dimethoxyphenyl)-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 17188609
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615
(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
3-(3,4-dimethoxyphenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 5230953
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide
CID 6308317
1-(3-chlorophenyl)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9480211
(E)-3-(3,4-dimethoxyphenyl)-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]prop-2-enamide
CID 17231628
N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide
CID 17223157
(E)-N-[(3,5-dichlorophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6308417

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(3-hydroxyphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(3-hydroxyphenyl)carbamothioyl]prop-2-enamide (CID 6234551) is (E)-3-(3,4-dimethoxyphenyl)-N-[(3-hydroxyphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[(3-hydroxyphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[(3-hydroxyphenyl)carbamothioyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(O)c2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[(3-hydroxyphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is DOXRKZFGVCCZCW-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-23-15-8-6-12(10-16(15)24-2)7-9-17(22)20-18(25)19-13-4-3-5-14(21)11-13/h3-11,21H,1-2H3,(H2,19,20,22,25)/b9-7+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[(3-hydroxyphenyl)carbamothioyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[(3-hydroxyphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 358.42 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[(3-hydroxyphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6234551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).