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

C16H14FN3OS — CID 9469508

IUPAC1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
SMILESO=C(/C=C/c1ccccc1)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C16H14FN3OS/c17-13-7-9-14(10-8-13)18-16(22)20-19-15(21)11-6-12-4-2-1-3-5-12/h1-11H,(H,19,21)(H2,18,20,22)/b11-6+
InChIKeyBIKIEXJYLNRJJL-IZZDOVSWSA-N
MW315.37 g/mol
LogP2.86
Rot. Bonds3

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

1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea (PubChem CID 9469508) has the molecular formula C16H14FN3OS and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
PubChem CID9469508
Molecular FormulaC16H14FN3OS
Molecular Weight315.37 g/mol
Exact Mass315.08
IUPAC Name1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
SMILESO=C(/C=C/c1ccccc1)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C16H14FN3OS/c17-13-7-9-14(10-8-13)18-16(22)20-19-15(21)11-6-12-4-2-1-3-5-12/h1-11H,(H,19,21)(H2,18,20,22)/b11-6+
InChIKeyBIKIEXJYLNRJJL-IZZDOVSWSA-N
XLogP2.86
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(4-chlorophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea
CID 9469163
(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6308023
(E)-3-(4-fluorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 920824
N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]benzamide
CID 3299354
N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766
(E)-3-(4-fluorophenyl)-N-[(4-iodophenyl)carbamothioyl]prop-2-enamide
CID 1119090
N-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide
CID 960900
N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1380280
N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920811
(E)-N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920812
1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 18270236
N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 2887824

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea (CID 9469508) is 1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea is O=C(/C=C/c1ccccc1)NNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea?
The InChIKey is BIKIEXJYLNRJJL-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H14FN3OS/c17-13-7-9-14(10-8-13)18-16(22)20-19-15(21)11-6-12-4-2-1-3-5-12/h1-11H,(H,19,21)(H2,18,20,22)/b11-6+.
What are the key properties of 1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea?
1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea has a molecular weight of 315.37 g/mol, XLogP of 2.86, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea is sourced from PubChem (CID 9469508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).