N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide

C20H20FN3O3S — CID 4506280

IUPACN-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C20H20FN3O3S/c1-13-4-3-5-14(2)19(13)27-12-18(26)23-24-20(28)22-17(25)11-8-15-6-9-16(21)10-7-15/h3-11H,12H2,1-2H3,(H,23,26)(H2,22,24,25,28)
InChIKeyUIBMFVJOQULDQT-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.56
Rot. Bonds5

About N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide

N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 4506280) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID4506280
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC NameN-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C20H20FN3O3S/c1-13-4-3-5-14(2)19(13)27-12-18(26)23-24-20(28)22-17(25)11-8-15-6-9-16(21)10-7-15/h3-11H,12H2,1-2H3,(H,23,26)(H2,22,24,25,28)
InChIKeyUIBMFVJOQULDQT-UHFFFAOYSA-N
XLogP2.56
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.56
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

(E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6123646
(E)-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6132778
N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3267377
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]propanamide
CID 4506058
(E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6240063
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4504677
(E)-3-(4-ethoxyphenyl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide
CID 17227671
3-(4-fluorophenyl)-N-[(3-phenylpropanoylamino)carbamothioyl]prop-2-enamide
CID 3474570
(E)-3-(4-ethoxyphenyl)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 17227664
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954153
N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3279493
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-phenylprop-2-enamide
CID 4034087

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide (CID 4506280) is N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide is Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C=Cc1ccc(F)cc1.
What is the InChIKey of N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is UIBMFVJOQULDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-13-4-3-5-14(2)19(13)27-12-18(26)23-24-20(28)22-17(25)11-8-15-6-9-16(21)10-7-15/h3-11H,12H2,1-2H3,(H,23,26)(H2,22,24,25,28).
What are the key properties of N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 401.46 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 4506280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).