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

C17H16FN3O2S — CID 9468679

IUPAC1-(2-fluorophenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiourea
SMILESCOc1ccc(/C=C/C(=O)NNC(=S)Nc2ccccc2F)cc1
InChIInChI=1S/C17H16FN3O2S/c1-23-13-9-6-12(7-10-13)8-11-16(22)20-21-17(24)19-15-5-3-2-4-14(15)18/h2-11H,1H3,(H,20,22)(H2,19,21,24)/b11-8+
InChIKeyBXGPLIQPICPTKV-DHZHZOJOSA-N
MW345.40 g/mol
LogP2.87
Rot. Bonds4

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

1-(2-fluorophenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiourea (PubChem CID 9468679) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiourea
PubChem CID9468679
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name1-(2-fluorophenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiourea
SMILESCOc1ccc(/C=C/C(=O)NNC(=S)Nc2ccccc2F)cc1
InChIInChI=1S/C17H16FN3O2S/c1-23-13-9-6-12(7-10-13)8-11-16(22)20-21-17(24)19-15-5-3-2-4-14(15)18/h2-11H,1H3,(H,20,22)(H2,19,21,24)/b11-8+
InChIKeyBXGPLIQPICPTKV-DHZHZOJOSA-N
XLogP2.87
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.87
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-[(4-methoxyphenyl)carbamothioylamino]thiourea
CID 8618338
N-[(2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 871823
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 4772753
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
CID 6210684
1-(2-fluorophenyl)-3-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9278291
N-[(2-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 920789
1-(2-fluorophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]thiourea
CID 9085203
(Z)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92949934
methyl N-[3-(4-methoxyphenyl)prop-2-enoylamino]carbamate
CID 3316447
3-(4-methoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 5036068
(E)-N-[(2-fluorophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187202

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiourea (CID 9468679) is 1-(2-fluorophenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiourea is COc1ccc(/C=C/C(=O)NNC(=S)Nc2ccccc2F)cc1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiourea?
The InChIKey is BXGPLIQPICPTKV-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-23-13-9-6-12(7-10-13)8-11-16(22)20-21-17(24)19-15-5-3-2-4-14(15)18/h2-11H,1H3,(H,20,22)(H2,19,21,24)/b11-8+.
What are the key properties of 1-(2-fluorophenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiourea?
1-(2-fluorophenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiourea has a molecular weight of 345.40 g/mol, XLogP of 2.87, 4 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-(4-methoxyphenyl)prop-2-enoyl]amino]thiourea is sourced from PubChem (CID 9468679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).