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

C21H24N2O3S — CID 6308412

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2c(C)cc(C)cc2C)cc1OC
InChIInChI=1S/C21H24N2O3S/c1-13-10-14(2)20(15(3)11-13)23-21(27)22-19(24)9-7-16-6-8-17(25-4)18(12-16)26-5/h6-12H,1-5H3,(H2,22,23,24,27)/b9-7+
InChIKeyCCPMJZTXFPPWOQ-VQHVLOKHSA-N
MW384.50 g/mol
LogP4.16
Rot. Bonds5

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

(E)-3-(3,4-dimethoxyphenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide (PubChem CID 6308412) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide
PubChem CID6308412
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2c(C)cc(C)cc2C)cc1OC
InChIInChI=1S/C21H24N2O3S/c1-13-10-14(2)20(15(3)11-13)23-21(27)22-19(24)9-7-16-6-8-17(25-4)18(12-16)26-5/h6-12H,1-5H3,(H2,22,23,24,27)/b9-7+
InChIKeyCCPMJZTXFPPWOQ-VQHVLOKHSA-N
XLogP4.16
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.16
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

(E)-3-(3,4-dimethoxyphenyl)-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]prop-2-enamide
CID 5337655
3-(3,4-dimethoxyphenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 5230953
3-(3,4-dimethoxyphenyl)-N-[(2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 5230954
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide
CID 6308317
(E)-3-(3,4-dimethoxyphenyl)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]prop-2-enamide
CID 6234252
(E)-3-(3,4-dimethoxyphenyl)-N-[(2-fluoro-4-methylphenyl)carbamothioyl]prop-2-enamide
CID 1473234
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615
N-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 731582
(E)-N-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 731583
(E)-3-(3-bromo-4-methoxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 1184644
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 4157604
(E)-N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 54777402

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide (CID 6308412) is (E)-3-(3,4-dimethoxyphenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)Nc2c(C)cc(C)cc2C)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is CCPMJZTXFPPWOQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-13-10-14(2)20(15(3)11-13)23-21(27)22-19(24)9-7-16-6-8-17(25-4)18(12-16)26-5/h6-12H,1-5H3,(H2,22,23,24,27)/b9-7+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 384.50 g/mol, XLogP of 4.16, 5 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-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6308412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).