1-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-(2,3-dimethylphenyl)thiourea

C20H23N3O3S — CID 7923434

IUPAC1-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-(2,3-dimethylphenyl)thiourea
SMILESCOc1ccc(/C=C/C(=O)NNC(=S)Nc2cccc(C)c2C)c(OC)c1
InChIInChI=1S/C20H23N3O3S/c1-13-6-5-7-17(14(13)2)21-20(27)23-22-19(24)11-9-15-8-10-16(25-3)12-18(15)26-4/h5-12H,1-4H3,(H,22,24)(H2,21,23,27)/b11-9+
InChIKeyIUDXIYSREQMFLX-PKNBQFBNSA-N
MW385.49 g/mol
LogP3.35
Rot. Bonds5

About 1-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-(2,3-dimethylphenyl)thiourea

1-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-(2,3-dimethylphenyl)thiourea (PubChem CID 7923434) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-(2,3-dimethylphenyl)thiourea
PubChem CID7923434
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name1-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-(2,3-dimethylphenyl)thiourea
SMILESCOc1ccc(/C=C/C(=O)NNC(=S)Nc2cccc(C)c2C)c(OC)c1
InChIInChI=1S/C20H23N3O3S/c1-13-6-5-7-17(14(13)2)21-20(27)23-22-19(24)11-9-15-8-10-16(25-3)12-18(15)26-4/h5-12H,1-4H3,(H,22,24)(H2,21,23,27)/b11-9+
InChIKeyIUDXIYSREQMFLX-PKNBQFBNSA-N
XLogP3.35
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(Z)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92949934
(E)-3-(2,4-dimethoxyphenyl)-N-(2,3-dimethyl-5-sulfamoylphenyl)prop-2-enamide
CID 9141397
N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3457464
N-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 668253
N-(2,3-dimethylphenyl)-2-[[(Z)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 9321403
1-(2,3-dimethylphenyl)-3-[(2-methoxybenzoyl)amino]thiourea
CID 7923403
N-[(2,3-dimethylphenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 3576339
1-(2,3-dimethylphenyl)-3-[[2-(2-methoxyanilino)acetyl]amino]thiourea
CID 8617902
(E)-3-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448321
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 9191666
N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4000939
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of 1-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-(2,3-dimethylphenyl)thiourea (CID 7923434) is 1-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for 1-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-(2,3-dimethylphenyl)thiourea is COc1ccc(/C=C/C(=O)NNC(=S)Nc2cccc(C)c2C)c(OC)c1.
What is the InChIKey of 1-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is IUDXIYSREQMFLX-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-13-6-5-7-17(14(13)2)21-20(27)23-22-19(24)11-9-15-8-10-16(25-3)12-18(15)26-4/h5-12H,1-4H3,(H,22,24)(H2,21,23,27)/b11-9+.
What are the key properties of 1-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-(2,3-dimethylphenyl)thiourea?
1-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-(2,3-dimethylphenyl)thiourea has a molecular weight of 385.49 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 7923434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).