(E)-3-(4-fluorophenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide

C20H18FN3O3S — CID 6233415

IUPAC(E)-3-(4-fluorophenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
SMILESC=CCOc1ccccc1C(=O)NNC(=S)NC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O3S/c1-2-13-27-17-6-4-3-5-16(17)19(26)23-24-20(28)22-18(25)12-9-14-7-10-15(21)11-8-14/h2-12H,1,13H2,(H,23,26)(H2,22,24,25,28)/b12-9+
InChIKeyKPWBCIJXNBLJPG-FMIVXFBMSA-N
MW399.45 g/mol
LogP2.74
Rot. Bonds6

About (E)-3-(4-fluorophenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide

(E)-3-(4-fluorophenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide (PubChem CID 6233415) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
PubChem CID6233415
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name(E)-3-(4-fluorophenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
SMILESC=CCOc1ccccc1C(=O)NNC(=S)NC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O3S/c1-2-13-27-17-6-4-3-5-16(17)19(26)23-24-20(28)22-18(25)12-9-14-7-10-15(21)11-8-14/h2-12H,1,13H2,(H,23,26)(H2,22,24,25,28)/b12-9+
InChIKeyKPWBCIJXNBLJPG-FMIVXFBMSA-N
XLogP2.74
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2-prop-2-enoxybenzohydrazide
CID 6233291
(E)-3-(3,4-dimethoxyphenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6233416
N'-[3-(4-methoxyphenyl)prop-2-enoyl]-2-prop-2-enoxybenzohydrazide
CID 4929146
2,2-dimethyl-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]propanamide
CID 4929555
2-iodo-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 4929459
(E)-3-(4-ethoxyphenyl)-N-[[(2-methoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 17227688
3-(4-fluorophenyl)-N-[(3-phenylpropanoylamino)carbamothioyl]prop-2-enamide
CID 3474570
(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide
CID 6122714
N-(4-anilinophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide
CID 4942159
N'-(2-iodobenzoyl)-2-prop-2-enoxybenzohydrazide
CID 4929047
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 4506280
N-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide
CID 4936582

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide (CID 6233415) is (E)-3-(4-fluorophenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide is C=CCOc1ccccc1C(=O)NNC(=S)NC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
The InChIKey is KPWBCIJXNBLJPG-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-2-13-27-17-6-4-3-5-16(17)19(26)23-24-20(28)22-18(25)12-9-14-7-10-15(21)11-8-14/h2-12H,1,13H2,(H,23,26)(H2,22,24,25,28)/b12-9+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide has a molecular weight of 399.45 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6233415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).