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

C20H20N2O4S — CID 5230619

IUPACN-[(3-acetylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)Nc2cccc(C(C)=O)c2)cc1OC
InChIInChI=1S/C20H20N2O4S/c1-13(23)15-5-4-6-16(12-15)21-20(27)22-19(24)10-8-14-7-9-17(25-2)18(11-14)26-3/h4-12H,1-3H3,(H2,21,22,24,27)
InChIKeyLSUVXDRMWIELSM-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.43
Rot. Bonds6

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

N-[(3-acetylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 5230619) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[(3-acetylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(3-acetylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID5230619
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC NameN-[(3-acetylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)Nc2cccc(C(C)=O)c2)cc1OC
InChIInChI=1S/C20H20N2O4S/c1-13(23)15-5-4-6-16(12-15)21-20(27)22-19(24)10-8-14-7-9-17(25-2)18(11-14)26-3/h4-12H,1-3H3,(H2,21,22,24,27)
InChIKeyLSUVXDRMWIELSM-UHFFFAOYSA-N
XLogP3.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
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-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 6234551
(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
N-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235714
(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
3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(furan-2-ylmethyl)benzamide
CID 17200109
(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
(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

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 5230619) is N-[(3-acetylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[(3-acetylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[(3-acetylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)NC(=S)Nc2cccc(C(C)=O)c2)cc1OC.
What is the InChIKey of N-[(3-acetylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is LSUVXDRMWIELSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-13(23)15-5-4-6-16(12-15)21-20(27)22-19(24)10-8-14-7-9-17(25-2)18(11-14)26-3/h4-12H,1-3H3,(H2,21,22,24,27).
What are the key properties of N-[(3-acetylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
N-[(3-acetylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 384.46 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 5230619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).