N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide

C19H20N2O4S — CID 3457464

IUPACN-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(NC(=S)NC(=O)C=Cc2ccccc2OC)c1
InChIInChI=1S/C19H20N2O4S/c1-23-14-9-10-17(25-3)15(12-14)20-19(26)21-18(22)11-8-13-6-4-5-7-16(13)24-2/h4-12H,1-3H3,(H2,20,21,22,26)
InChIKeyZEFIYMOFJIRZGK-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.24
Rot. Bonds6

About N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide

N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 3457464) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID3457464
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC NameN-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(NC(=S)NC(=O)C=Cc2ccccc2OC)c1
InChIInChI=1S/C19H20N2O4S/c1-23-14-9-10-17(25-3)15(12-14)20-19(26)21-18(22)11-8-13-6-4-5-7-16(13)24-2/h4-12H,1-3H3,(H2,20,21,22,26)
InChIKeyZEFIYMOFJIRZGK-UHFFFAOYSA-N
XLogP3.24
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.24
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

N,3-bis(2,5-dimethoxyphenyl)prop-2-enamide
CID 732464
(E)-N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 54784468
N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4000939
(E)-N-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 9098501
2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-propan-2-ylbenzamide
CID 4945609
(E)-N-[(3-ethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 17098369
N-[(4-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926948
N-[(4-cyanophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926956
N-[(3-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 927027
N-(4-ethoxyphenyl)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 6234826
N-[(4-acetylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3347154
methyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 6151796

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide (CID 3457464) is N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccc(OC)c(NC(=S)NC(=O)C=Cc2ccccc2OC)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is ZEFIYMOFJIRZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-23-14-9-10-17(25-3)15(12-14)20-19(26)21-18(22)11-8-13-6-4-5-7-16(13)24-2/h4-12H,1-3H3,(H2,20,21,22,26).
What are the key properties of N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 372.45 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3457464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).