3-(4-fluorophenyl)-N-[(3-phenylpropanoylamino)carbamothioyl]prop-2-enamide

C19H18FN3O2S — CID 3474570

IUPAC3-(4-fluorophenyl)-N-[(3-phenylpropanoylamino)carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(F)cc1)NC(=S)NNC(=O)CCc1ccccc1
InChIInChI=1S/C19H18FN3O2S/c20-16-10-6-15(7-11-16)8-12-17(24)21-19(26)23-22-18(25)13-9-14-4-2-1-3-5-14/h1-8,10-12H,9,13H2,(H,22,25)(H2,21,23,24,26)
InChIKeyVXLHAJGDFSZHCF-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.49
Rot. Bonds5

About 3-(4-fluorophenyl)-N-[(3-phenylpropanoylamino)carbamothioyl]prop-2-enamide

3-(4-fluorophenyl)-N-[(3-phenylpropanoylamino)carbamothioyl]prop-2-enamide (PubChem CID 3474570) has the molecular formula C19H18FN3O2S and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[(3-phenylpropanoylamino)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[(3-phenylpropanoylamino)carbamothioyl]prop-2-enamide
PubChem CID3474570
Molecular FormulaC19H18FN3O2S
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Name3-(4-fluorophenyl)-N-[(3-phenylpropanoylamino)carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(F)cc1)NC(=S)NNC(=O)CCc1ccccc1
InChIInChI=1S/C19H18FN3O2S/c20-16-10-6-15(7-11-16)8-12-17(24)21-19(26)23-22-18(25)13-9-14-4-2-1-3-5-14/h1-8,10-12H,9,13H2,(H,22,25)(H2,21,23,24,26)
InChIKeyVXLHAJGDFSZHCF-UHFFFAOYSA-N
XLogP2.49
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.49
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

N-(2-chlorophenyl)-4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
CID 2062475
(E)-3-(4-fluorophenyl)-N'-(2-phenylacetyl)prop-2-enehydrazide
CID 923626
N-benzyl-4-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
CID 17195877
N-benzyl-4-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-4-oxobutanamide
CID 3414927
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 4506280
N-[(3-phenylpropanoylamino)carbamothioyl]pentanamide
CID 2301863
N-benzyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 6233688
(E)-N-[(3-ethoxypropanoylamino)carbamothioyl]-3-phenylprop-2-enamide
CID 17357991
N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide
CID 17233696
(E)-3-(4-fluorophenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6233415
(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6308023
(E)-3-(4-fluorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide
CID 6308141

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[(3-phenylpropanoylamino)carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[(3-phenylpropanoylamino)carbamothioyl]prop-2-enamide (CID 3474570) is 3-(4-fluorophenyl)-N-[(3-phenylpropanoylamino)carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[(3-phenylpropanoylamino)carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[(3-phenylpropanoylamino)carbamothioyl]prop-2-enamide is O=C(C=Cc1ccc(F)cc1)NC(=S)NNC(=O)CCc1ccccc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[(3-phenylpropanoylamino)carbamothioyl]prop-2-enamide?
The InChIKey is VXLHAJGDFSZHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2S/c20-16-10-6-15(7-11-16)8-12-17(24)21-19(26)23-22-18(25)13-9-14-4-2-1-3-5-14/h1-8,10-12H,9,13H2,(H,22,25)(H2,21,23,24,26).
What are the key properties of 3-(4-fluorophenyl)-N-[(3-phenylpropanoylamino)carbamothioyl]prop-2-enamide?
3-(4-fluorophenyl)-N-[(3-phenylpropanoylamino)carbamothioyl]prop-2-enamide has a molecular weight of 371.44 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[(3-phenylpropanoylamino)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 3474570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).