(E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide

C20H19ClFN3O3S — CID 6123646

IUPAC(E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCc1cc(OCC(=O)NNC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc(C)c1Cl
InChIInChI=1S/C20H19ClFN3O3S/c1-12-9-16(10-13(2)19(12)21)28-11-18(27)24-25-20(29)23-17(26)8-5-14-3-6-15(22)7-4-14/h3-10H,11H2,1-2H3,(H,24,27)(H2,23,25,26,29)/b8-5+
InChIKeyYDYFOXJCNKWICB-VMPITWQZSA-N
MW435.91 g/mol
LogP3.21
Rot. Bonds5

About (E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 6123646) has the molecular formula C20H19ClFN3O3S and a molecular weight of 435.91 g/mol. Its IUPAC name is (E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID6123646
Molecular FormulaC20H19ClFN3O3S
Molecular Weight435.91 g/mol
Exact Mass435.08
IUPAC Name(E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCc1cc(OCC(=O)NNC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc(C)c1Cl
InChIInChI=1S/C20H19ClFN3O3S/c1-12-9-16(10-13(2)19(12)21)28-11-18(27)24-25-20(29)23-17(26)8-5-14-3-6-15(22)7-4-14/h3-10H,11H2,1-2H3,(H,24,27)(H2,23,25,26,29)/b8-5+
InChIKeyYDYFOXJCNKWICB-VMPITWQZSA-N
XLogP3.21
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 53.21
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-methylphenyl)prop-2-enamide
CID 6123647
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 4506280
(E)-N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6132229
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-phenylprop-2-enamide
CID 4034087
(E)-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6117505
(E)-N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227638
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4504677
N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3267377
(E)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide
CID 17187002
N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3279493
(E)-3-(4-chlorophenyl)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 17195854
N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950468

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide (CID 6123646) is (E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide is Cc1cc(OCC(=O)NNC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc(C)c1Cl.
What is the InChIKey of (E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is YDYFOXJCNKWICB-VMPITWQZSA-N. The full InChI is InChI=1S/C20H19ClFN3O3S/c1-12-9-16(10-13(2)19(12)21)28-11-18(27)24-25-20(29)23-17(26)8-5-14-3-6-15(22)7-4-14/h3-10H,11H2,1-2H3,(H,24,27)(H2,23,25,26,29)/b8-5+.
What are the key properties of (E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 435.91 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 6123646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).