1-(2-fluorophenyl)-3-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]thiourea

C22H18FN3O2S — CID 9278291

IUPAC1-(2-fluorophenyl)-3-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]thiourea
SMILESO=C(/C=C/c1cccc(Oc2ccccc2)c1)NNC(=S)Nc1ccccc1F
InChIInChI=1S/C22H18FN3O2S/c23-19-11-4-5-12-20(19)24-22(29)26-25-21(27)14-13-16-7-6-10-18(15-16)28-17-8-2-1-3-9-17/h1-15H,(H,25,27)(H2,24,26,29)/b14-13+
InChIKeyOLJHMCDUDPRQAZ-BUHFOSPRSA-N
MW407.47 g/mol
LogP4.65
Rot. Bonds5

About 1-(2-fluorophenyl)-3-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]thiourea

1-(2-fluorophenyl)-3-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]thiourea (PubChem CID 9278291) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]thiourea
PubChem CID9278291
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC Name1-(2-fluorophenyl)-3-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]thiourea
SMILESO=C(/C=C/c1cccc(Oc2ccccc2)c1)NNC(=S)Nc1ccccc1F
InChIInChI=1S/C22H18FN3O2S/c23-19-11-4-5-12-20(19)24-22(29)26-25-21(27)14-13-16-7-6-10-18(15-16)28-17-8-2-1-3-9-17/h1-15H,(H,25,27)(H2,24,26,29)/b14-13+
InChIKeyOLJHMCDUDPRQAZ-BUHFOSPRSA-N
XLogP4.65
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-(2-fluorophenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9468679
1-(2-fluorophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]thiourea
CID 9085203
methyl (E)-3-(3-phenoxyphenyl)prop-2-enoate
CID 10422431
(Z)-2-cyano-N-(2-fluorophenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 124656696
N-(4-bromophenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 4169968
(E)-N-(4-methylphenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 126478080
1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(2-fluorophenyl)thiourea
CID 9427837
4-nitro-N'-[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]benzohydrazide
CID 9036377
1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 9469508
1-[[2-(3-fluorophenoxy)acetyl]amino]-3-(2-fluorophenyl)thiourea
CID 9468538
methyl (E)-3-[3-(4-hydroxyphenoxy)phenyl]prop-2-enoate
CID 67836527
(E)-N-(2,4-difluorophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 2678857

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]thiourea (CID 9278291) is 1-(2-fluorophenyl)-3-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]thiourea is O=C(/C=C/c1cccc(Oc2ccccc2)c1)NNC(=S)Nc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]thiourea?
The InChIKey is OLJHMCDUDPRQAZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c23-19-11-4-5-12-20(19)24-22(29)26-25-21(27)14-13-16-7-6-10-18(15-16)28-17-8-2-1-3-9-17/h1-15H,(H,25,27)(H2,24,26,29)/b14-13+.
What are the key properties of 1-(2-fluorophenyl)-3-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]thiourea?
1-(2-fluorophenyl)-3-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]thiourea has a molecular weight of 407.47 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]thiourea is sourced from PubChem (CID 9278291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).