(E)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-3-(4-methylphenyl)prop-2-enamide

C21H24N2O3S — CID 2250155

IUPAC(E)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCOc1ccc(CCNC(=S)NC(=O)/C=C/c2ccc(C)cc2)cc1OC
InChIInChI=1S/C21H24N2O3S/c1-15-4-6-16(7-5-15)9-11-20(24)23-21(27)22-13-12-17-8-10-18(25-2)19(14-17)26-3/h4-11,14H,12-13H2,1-3H3,(H2,22,23,24,27)/b11-9+
InChIKeyDOTNOMWLVMTYMN-PKNBQFBNSA-N
MW384.50 g/mol
LogP3.26
Rot. Bonds7

About (E)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-3-(4-methylphenyl)prop-2-enamide

(E)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 2250155) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is (E)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID2250155
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name(E)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCOc1ccc(CCNC(=S)NC(=O)/C=C/c2ccc(C)cc2)cc1OC
InChIInChI=1S/C21H24N2O3S/c1-15-4-6-16(7-5-15)9-11-20(24)23-21(27)22-13-12-17-8-10-18(25-2)19(14-17)26-3/h4-11,14H,12-13H2,1-3H3,(H2,22,23,24,27)/b11-9+
InChIKeyDOTNOMWLVMTYMN-PKNBQFBNSA-N
XLogP3.26
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.26
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-3-(4-methylphenyl)prop-2-enamide (CID 2250155) is (E)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-3-(4-methylphenyl)prop-2-enamide is COc1ccc(CCNC(=S)NC(=O)/C=C/c2ccc(C)cc2)cc1OC.
What is the InChIKey of (E)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is DOTNOMWLVMTYMN-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-15-4-6-16(7-5-15)9-11-20(24)23-21(27)22-13-12-17-8-10-18(25-2)19(14-17)26-3/h4-11,14H,12-13H2,1-3H3,(H2,22,23,24,27)/b11-9+.
What are the key properties of (E)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
(E)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 384.50 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 2250155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).