3-(4-chlorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid

C20H17ClN4O3S — CID 133203261

IUPAC3-(4-chlorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid
SMILESO=C(O)CC(NC(=S)Nc1ccc(Oc2ccccc2)nn1)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4O3S/c21-14-8-6-13(7-9-14)16(12-19(26)27)22-20(29)23-17-10-11-18(25-24-17)28-15-4-2-1-3-5-15/h1-11,16H,12H2,(H,26,27)(H2,22,23,24,29)
InChIKeyFYCWEIOGWTYMHY-UHFFFAOYSA-N
MW428.90 g/mol
LogP4.42
Rot. Bonds7

About 3-(4-chlorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid

3-(4-chlorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid (PubChem CID 133203261) has the molecular formula C20H17ClN4O3S and a molecular weight of 428.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid
PubChem CID133203261
Molecular FormulaC20H17ClN4O3S
Molecular Weight428.90 g/mol
Exact Mass428.07
IUPAC Name3-(4-chlorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid
SMILESO=C(O)CC(NC(=S)Nc1ccc(Oc2ccccc2)nn1)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4O3S/c21-14-8-6-13(7-9-14)16(12-19(26)27)22-20(29)23-17-10-11-18(25-24-17)28-15-4-2-1-3-5-15/h1-11,16H,12H2,(H,26,27)(H2,22,23,24,29)
InChIKeyFYCWEIOGWTYMHY-UHFFFAOYSA-N
XLogP4.42
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(4-fluorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid
CID 100570155
1-[(2S)-butan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea
CID 100562206
(3R)-3-[(5-bromo-2-pyridinyl)carbamothioylamino]-3-(4-chlorophenyl)propanoic acid
CID 100570925
3-[(5-bromo-2-pyridinyl)carbamothioylamino]-3-(4-chlorophenyl)propanoic acid
CID 133203527
(3R)-3-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 2305123
(3S)-3-(3-chlorophenyl)-3-(phenylcarbamothioylamino)propanoic acid
CID 100572602
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 2424184
(3S)-3-(4-chlorophenyl)-3-[[(2R)-2-phenylbutanoyl]amino]propanoic acid
CID 7045314
(3S)-3-(4-chlorophenyl)-3-(2-phenylbutanoylamino)propanoic acid
CID 120606635
3-(3-chlorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
CID 133203238
(3R)-3-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]propanoic acid
CID 1266491
3-(4-methylsulfanylphenyl)-3-(phenylcarbamothioylamino)propanoic acid
CID 133203574

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid (CID 133203261) is 3-(4-chlorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid is O=C(O)CC(NC(=S)Nc1ccc(Oc2ccccc2)nn1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid?
The InChIKey is FYCWEIOGWTYMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3S/c21-14-8-6-13(7-9-14)16(12-19(26)27)22-20(29)23-17-10-11-18(25-24-17)28-15-4-2-1-3-5-15/h1-11,16H,12H2,(H,26,27)(H2,22,23,24,29).
What are the key properties of 3-(4-chlorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid?
3-(4-chlorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid has a molecular weight of 428.90 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid is sourced from PubChem (CID 133203261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).