N-[[4-[(3E)-1,1-diaminopenta-1,3-dien-3-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide

C20H21FN4O2S — CID 159273229

IUPACN-[[4-[(3E)-1,1-diaminopenta-1,3-dien-3-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide
SMILESC/C=C(\C=C(N)N)Oc1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1F
InChIInChI=1S/C20H21FN4O2S/c1-2-15(12-18(22)23)27-17-9-8-14(11-16(17)21)24-20(28)25-19(26)10-13-6-4-3-5-7-13/h2-9,11-12H,10,22-23H2,1H3,(H2,24,25,26,28)/b15-2+
InChIKeyKXZAXMAVJOXIKP-RSSMCMFDSA-N
MW400.48 g/mol
LogP2.92
Rot. Bonds6

About N-[[4-[(3E)-1,1-diaminopenta-1,3-dien-3-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide

N-[[4-[(3E)-1,1-diaminopenta-1,3-dien-3-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 159273229) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[[4-[(3E)-1,1-diaminopenta-1,3-dien-3-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[4-[(3E)-1,1-diaminopenta-1,3-dien-3-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide
PubChem CID159273229
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC NameN-[[4-[(3E)-1,1-diaminopenta-1,3-dien-3-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide
SMILESC/C=C(\C=C(N)N)Oc1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1F
InChIInChI=1S/C20H21FN4O2S/c1-2-15(12-18(22)23)27-17-9-8-14(11-16(17)21)24-20(28)25-19(26)10-13-6-4-3-5-7-13/h2-9,11-12H,10,22-23H2,1H3,(H2,24,25,26,28)/b15-2+
InChIKeyKXZAXMAVJOXIKP-RSSMCMFDSA-N
XLogP2.92
TPSA102.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3E)-1,1-diaminopenta-1,3-dien-3-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[4-[(3E)-1,1-diaminopenta-1,3-dien-3-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide (CID 159273229) is N-[[4-[(3E)-1,1-diaminopenta-1,3-dien-3-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[4-[(3E)-1,1-diaminopenta-1,3-dien-3-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[4-[(3E)-1,1-diaminopenta-1,3-dien-3-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide is C/C=C(\C=C(N)N)Oc1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1F.
What is the InChIKey of N-[[4-[(3E)-1,1-diaminopenta-1,3-dien-3-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is KXZAXMAVJOXIKP-RSSMCMFDSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-2-15(12-18(22)23)27-17-9-8-14(11-16(17)21)24-20(28)25-19(26)10-13-6-4-3-5-7-13/h2-9,11-12H,10,22-23H2,1H3,(H2,24,25,26,28)/b15-2+.
What are the key properties of N-[[4-[(3E)-1,1-diaminopenta-1,3-dien-3-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide?
N-[[4-[(3E)-1,1-diaminopenta-1,3-dien-3-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 400.48 g/mol, XLogP of 2.92, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3E)-1,1-diaminopenta-1,3-dien-3-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 159273229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).