(E)-3-(3,4-dimethoxyphenyl)-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]prop-2-enamide

C23H27N3O5S — CID 17169518

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)NNC(=O)C(C)Oc2ccc(C)c(C)c2)cc1OC
InChIInChI=1S/C23H27N3O5S/c1-14-6-9-18(12-15(14)2)31-16(3)22(28)25-26-23(32)24-21(27)11-8-17-7-10-19(29-4)20(13-17)30-5/h6-13,16H,1-5H3,(H,25,28)(H2,24,26,27,32)/b11-8+
InChIKeySDIZDFYBNZIGNX-DHZHZOJOSA-N
MW457.55 g/mol
LogP2.82
Rot. Bonds7

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

(E)-3-(3,4-dimethoxyphenyl)-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]prop-2-enamide (PubChem CID 17169518) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]prop-2-enamide
PubChem CID17169518
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)NNC(=O)C(C)Oc2ccc(C)c(C)c2)cc1OC
InChIInChI=1S/C23H27N3O5S/c1-14-6-9-18(12-15(14)2)31-16(3)22(28)25-26-23(32)24-21(27)11-8-17-7-10-19(29-4)20(13-17)30-5/h6-13,16H,1-5H3,(H,25,28)(H2,24,26,27,32)/b11-8+
InChIKeySDIZDFYBNZIGNX-DHZHZOJOSA-N
XLogP2.82
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-[(carbamothioylamino)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3499087
(Z)-3-(3,4-dimethoxyphenyl)-N-(propan-2-ylcarbamothioyl)prop-2-enamide
CID 93095178
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]pentanamide
CID 17169527
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-methylbutanamide
CID 17169525
(E)-N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 54777402
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615
3-(3,4-dimethoxyphenyl)-N-[(2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 5230954
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3503986
(E)-3-(3,4-dimethoxyphenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide
CID 6308412
3-(3,4-dimethoxyphenyl)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 3832642
3-(3,4-dimethoxyphenyl)-N-[(hexanoylamino)carbamothioyl]prop-2-enamide
CID 4955649
3-(3,4-dimethoxyphenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 5230953

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]prop-2-enamide (CID 17169518) is (E)-3-(3,4-dimethoxyphenyl)-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)C(C)Oc2ccc(C)c(C)c2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]prop-2-enamide?
The InChIKey is SDIZDFYBNZIGNX-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-14-6-9-18(12-15(14)2)31-16(3)22(28)25-26-23(32)24-21(27)11-8-17-7-10-19(29-4)20(13-17)30-5/h6-13,16H,1-5H3,(H,25,28)(H2,24,26,27,32)/b11-8+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]prop-2-enamide has a molecular weight of 457.55 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17169518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).