N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-2-methylphenyl]cyclopropanecarboxamide

C23H25N3O4S — CID 46761569

IUPACN-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-2-methylphenyl]cyclopropanecarboxamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(NC(=O)C3CC3)c2C)cc1OC
InChIInChI=1S/C23H25N3O4S/c1-14-17(24-22(28)16-9-10-16)5-4-6-18(14)25-23(31)26-21(27)12-8-15-7-11-19(29-2)20(13-15)30-3/h4-8,11-13,16H,9-10H2,1-3H3,(H,24,28)(H2,25,26,27,31)/b12-8+
InChIKeyKYJFUGNLZYPOCI-XYOKQWHBSA-N
MW439.54 g/mol
LogP3.89
Rot. Bonds7

About N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-2-methylphenyl]cyclopropanecarboxamide

N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-2-methylphenyl]cyclopropanecarboxamide (PubChem CID 46761569) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-2-methylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-2-methylphenyl]cyclopropanecarboxamide
PubChem CID46761569
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC NameN-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-2-methylphenyl]cyclopropanecarboxamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(NC(=O)C3CC3)c2C)cc1OC
InChIInChI=1S/C23H25N3O4S/c1-14-17(24-22(28)16-9-10-16)5-4-6-18(14)25-23(31)26-21(27)12-8-15-7-11-19(29-2)20(13-15)30-3/h4-8,11-13,16H,9-10H2,1-3H3,(H,24,28)(H2,25,26,27,31)/b12-8+
InChIKeyKYJFUGNLZYPOCI-XYOKQWHBSA-N
XLogP3.89
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6240014
methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 93095175
N-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-2-methylphenyl]cyclopropanecarboxamide
CID 46761245
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-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide
CID 6308412
3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide
CID 34585271
N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 46808204
(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
(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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-2-methylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-2-methylphenyl]cyclopropanecarboxamide (CID 46761569) is N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-2-methylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-2-methylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-2-methylphenyl]cyclopropanecarboxamide is COc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(NC(=O)C3CC3)c2C)cc1OC.
What is the InChIKey of N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-2-methylphenyl]cyclopropanecarboxamide?
The InChIKey is KYJFUGNLZYPOCI-XYOKQWHBSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-14-17(24-22(28)16-9-10-16)5-4-6-18(14)25-23(31)26-21(27)12-8-15-7-11-19(29-2)20(13-15)30-3/h4-8,11-13,16H,9-10H2,1-3H3,(H,24,28)(H2,25,26,27,31)/b12-8+.
What are the key properties of N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-2-methylphenyl]cyclopropanecarboxamide?
N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-2-methylphenyl]cyclopropanecarboxamide has a molecular weight of 439.54 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-2-methylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 46761569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).