(E)-3-(3,4-dimethoxyphenyl)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]prop-2-enamide

C21H24N2O3S — CID 6234252

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]prop-2-enamide
SMILESCCc1cccc(C)c1NC(=S)NC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H24N2O3S/c1-5-16-8-6-7-14(2)20(16)23-21(27)22-19(24)12-10-15-9-11-17(25-3)18(13-15)26-4/h6-13H,5H2,1-4H3,(H2,22,23,24,27)/b12-10+
InChIKeyWRTLHEGQPWGUQV-ZRDIBKRKSA-N
MW384.50 g/mol
LogP4.10
Rot. Bonds6

About (E)-3-(3,4-dimethoxyphenyl)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]prop-2-enamide (PubChem CID 6234252) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]prop-2-enamide
PubChem CID6234252
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]prop-2-enamide
SMILESCCc1cccc(C)c1NC(=S)NC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H24N2O3S/c1-5-16-8-6-7-14(2)20(16)23-21(27)22-19(24)12-10-15-9-11-17(25-3)18(13-15)26-4/h6-13H,5H2,1-4H3,(H2,22,23,24,27)/b12-10+
InChIKeyWRTLHEGQPWGUQV-ZRDIBKRKSA-N
XLogP4.10
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.10
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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Related Compounds

N-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4936312
(E)-3-(3,4-dimethoxyphenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide
CID 6308412
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 7900240
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 26086671
(E)-3-(3,4-dimethoxyphenyl)-N-[(3-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 6234551
N-(2,6-diethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 1189011
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-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 17188609
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615
N-[(3-acetylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230619
3-(3,4-dimethoxyphenyl)-N-[(2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 5230954

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]prop-2-enamide (CID 6234252) is (E)-3-(3,4-dimethoxyphenyl)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]prop-2-enamide is CCc1cccc(C)c1NC(=S)NC(=O)/C=C/c1ccc(OC)c(OC)c1.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is WRTLHEGQPWGUQV-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-5-16-8-6-7-14(2)20(16)23-21(27)22-19(24)12-10-15-9-11-17(25-3)18(13-15)26-4/h6-13H,5H2,1-4H3,(H2,22,23,24,27)/b12-10+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 384.50 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6234252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).