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

C20H21N3O5S — CID 5337655

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2c(C)cc(C)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H21N3O5S/c1-12-9-13(2)19(15(10-12)23(25)26)22-20(29)21-18(24)8-6-14-5-7-16(27-3)17(11-14)28-4/h5-11H,1-4H3,(H2,21,22,24,29)/b8-6+
InChIKeyPBUVTJMRDSTHAB-SOFGYWHQSA-N
MW415.47 g/mol
LogP3.76
Rot. Bonds6

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

(E)-3-(3,4-dimethoxyphenyl)-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]prop-2-enamide (PubChem CID 5337655) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]prop-2-enamide
PubChem CID5337655
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2c(C)cc(C)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H21N3O5S/c1-12-9-13(2)19(15(10-12)23(25)26)22-20(29)21-18(24)8-6-14-5-7-16(27-3)17(11-14)28-4/h5-11H,1-4H3,(H2,21,22,24,29)/b8-6+
InChIKeyPBUVTJMRDSTHAB-SOFGYWHQSA-N
XLogP3.76
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide
CID 6308412
(E)-3-(3,4-dimethoxyphenyl)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6308504
3-(3,4-dimethoxyphenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 5230953
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 5230620
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
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4925442
(E)-N-[(2-chloro-4-nitrophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6232245
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]prop-2-enamide (CID 5337655) is (E)-3-(3,4-dimethoxyphenyl)-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)Nc2c(C)cc(C)cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]prop-2-enamide?
The InChIKey is PBUVTJMRDSTHAB-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-12-9-13(2)19(15(10-12)23(25)26)22-20(29)21-18(24)8-6-14-5-7-16(27-3)17(11-14)28-4/h5-11H,1-4H3,(H2,21,22,24,29)/b8-6+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]prop-2-enamide has a molecular weight of 415.47 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 5337655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).