1-(4-fluorophenyl)-3-[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]amino]thiourea

C20H20FN3O3S — CID 9469345

IUPAC1-(4-fluorophenyl)-3-[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]amino]thiourea
SMILESC=CCOc1ccc(/C=C/C(=O)NNC(=S)Nc2ccc(F)cc2)cc1OC
InChIInChI=1S/C20H20FN3O3S/c1-3-12-27-17-10-4-14(13-18(17)26-2)5-11-19(25)23-24-20(28)22-16-8-6-15(21)7-9-16/h3-11,13H,1,12H2,2H3,(H,23,25)(H2,22,24,28)/b11-5+
InChIKeyLTBYWRPKVGWIGU-VZUCSPMQSA-N
MW401.46 g/mol
LogP3.43
Rot. Bonds7

About 1-(4-fluorophenyl)-3-[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]amino]thiourea

1-(4-fluorophenyl)-3-[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]amino]thiourea (PubChem CID 9469345) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]amino]thiourea
PubChem CID9469345
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name1-(4-fluorophenyl)-3-[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]amino]thiourea
SMILESC=CCOc1ccc(/C=C/C(=O)NNC(=S)Nc2ccc(F)cc2)cc1OC
InChIInChI=1S/C20H20FN3O3S/c1-3-12-27-17-10-4-14(13-18(17)26-2)5-11-19(25)23-24-20(28)22-16-8-6-15(21)7-9-16/h3-11,13H,1,12H2,2H3,(H,23,25)(H2,22,24,28)/b11-5+
InChIKeyLTBYWRPKVGWIGU-VZUCSPMQSA-N
XLogP3.43
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680858
1-(4-chlorophenyl)-3-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9468937
(E)-N-(3,5-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 9096622
(E)-N-[2-(4-fluorophenyl)ethyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 9391714
(E)-N-[4-(2-methoxyethoxy)phenyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 46461482
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 18081064
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615
(E)-3-(3,4-dimethoxyphenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6233416
(E)-N-(3-methoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 26914384
(E)-N-(3-acetamidophenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 26103193
1-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-3-[(4-fluorophenyl)methyl]thiourea
CID 8942215
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide
CID 6308317

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]amino]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]amino]thiourea (CID 9469345) is 1-(4-fluorophenyl)-3-[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]amino]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]amino]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]amino]thiourea is C=CCOc1ccc(/C=C/C(=O)NNC(=S)Nc2ccc(F)cc2)cc1OC.
What is the InChIKey of 1-(4-fluorophenyl)-3-[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]amino]thiourea?
The InChIKey is LTBYWRPKVGWIGU-VZUCSPMQSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-3-12-27-17-10-4-14(13-18(17)26-2)5-11-19(25)23-24-20(28)22-16-8-6-15(21)7-9-16/h3-11,13H,1,12H2,2H3,(H,23,25)(H2,22,24,28)/b11-5+.
What are the key properties of 1-(4-fluorophenyl)-3-[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]amino]thiourea?
1-(4-fluorophenyl)-3-[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]amino]thiourea has a molecular weight of 401.46 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]amino]thiourea is sourced from PubChem (CID 9469345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).