1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea

C20H24FN3O3S — CID 9428703

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea
SMILESCOc1ccc(CCNC(=S)NNC(=O)CCc2ccccc2F)cc1OC
InChIInChI=1S/C20H24FN3O3S/c1-26-17-9-7-14(13-18(17)27-2)11-12-22-20(28)24-23-19(25)10-8-15-5-3-4-6-16(15)21/h3-7,9,13H,8,10-12H2,1-2H3,(H,23,25)(H2,22,24,28)
InChIKeyJGLKBVVVYKKFHW-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.51
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea (PubChem CID 9428703) has the molecular formula C20H24FN3O3S and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea
PubChem CID9428703
Molecular FormulaC20H24FN3O3S
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea
SMILESCOc1ccc(CCNC(=S)NNC(=O)CCc2ccccc2F)cc1OC
InChIInChI=1S/C20H24FN3O3S/c1-26-17-9-7-14(13-18(17)27-2)11-12-22-20(28)24-23-19(25)10-8-15-5-3-4-6-16(15)21/h3-7,9,13H,8,10-12H2,1-2H3,(H,23,25)(H2,22,24,28)
InChIKeyJGLKBVVVYKKFHW-UHFFFAOYSA-N
XLogP2.51
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17372966
N'-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]oxamide
CID 108985181
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-fluorophenyl)-2-methylpropanamide
CID 110298791
3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(2-fluorophenyl)methyl]propanamide
CID 109020704
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea
CID 2210583
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(2-fluorophenyl)methyl]acetamide
CID 108997641
N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]pentanamide
CID 19187738
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
N-[(3,4-dimethoxyphenyl)methyl]-N'-[(2-fluorophenyl)methyl]propanediamide
CID 108946228
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(2-methoxyphenyl)methyl]oxamide
CID 3120473
2-(2-fluorophenyl)-N-[2-(3,4,5-trimethoxyphenyl)ethyl]acetamide
CID 113095667
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea
CID 9089514

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea (CID 9428703) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea is COc1ccc(CCNC(=S)NNC(=O)CCc2ccccc2F)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea?
The InChIKey is JGLKBVVVYKKFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3S/c1-26-17-9-7-14(13-18(17)27-2)11-12-22-20(28)24-23-19(25)10-8-15-5-3-4-6-16(15)21/h3-7,9,13H,8,10-12H2,1-2H3,(H,23,25)(H2,22,24,28).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea has a molecular weight of 405.50 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea is sourced from PubChem (CID 9428703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).