1-(2-fluorophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]thiourea

C19H16FN5OS — CID 9085203

IUPAC1-(2-fluorophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]thiourea
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)NNC(=S)Nc1ccccc1F
InChIInChI=1S/C19H16FN5OS/c20-16-8-4-5-9-17(16)22-19(27)24-23-18(26)11-10-14-12-21-25(13-14)15-6-2-1-3-7-15/h1-13H,(H,23,26)(H2,22,24,27)/b11-10+
InChIKeyNRFMCDMOXSTGHD-ZHACJKMWSA-N
MW381.44 g/mol
LogP3.04
Rot. Bonds4

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

1-(2-fluorophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]thiourea (PubChem CID 9085203) has the molecular formula C19H16FN5OS and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]thiourea
PubChem CID9085203
Molecular FormulaC19H16FN5OS
Molecular Weight381.44 g/mol
Exact Mass381.11
IUPAC Name1-(2-fluorophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]thiourea
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)NNC(=S)Nc1ccccc1F
InChIInChI=1S/C19H16FN5OS/c20-16-8-4-5-9-17(16)22-19(27)24-23-18(26)11-10-14-12-21-25(13-14)15-6-2-1-3-7-15/h1-13H,(H,23,26)(H2,22,24,27)/b11-10+
InChIKeyNRFMCDMOXSTGHD-ZHACJKMWSA-N
XLogP3.04
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-fluoro-N'-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]benzohydrazide
CID 8870842
1-(2-fluorophenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9468679
2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 34759044
1-(2-fluorophenyl)-3-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9278291
N-tert-butyl-2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]benzamide
CID 98931509
(E)-3-(1-phenylpyrazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217328
(E)-N-[(4-fluoro-3-methylphenyl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 33305743
3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 169482421
(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 170877893
(E)-N-(3-methylsulfanylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9072683
(E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 47118618
benzyl 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]acetate
CID 26831536

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]thiourea (CID 9085203) is 1-(2-fluorophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]thiourea is O=C(/C=C/c1cnn(-c2ccccc2)c1)NNC(=S)Nc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]thiourea?
The InChIKey is NRFMCDMOXSTGHD-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H16FN5OS/c20-16-8-4-5-9-17(16)22-19(27)24-23-18(26)11-10-14-12-21-25(13-14)15-6-2-1-3-7-15/h1-13H,(H,23,26)(H2,22,24,27)/b11-10+.
What are the key properties of 1-(2-fluorophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]thiourea?
1-(2-fluorophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]thiourea has a molecular weight of 381.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]thiourea is sourced from PubChem (CID 9085203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).