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

C20H17FN4O3S — CID 100570155

IUPAC(3S)-3-(4-fluorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid
SMILESO=C(O)C[C@H](NC(=S)Nc1ccc(Oc2ccccc2)nn1)c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O3S/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)/t16-/m0/s1
InChIKeyARBQLPXVDQGYTN-INIZCTEOSA-N
MW412.45 g/mol
LogP3.91
Rot. Bonds7

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

(3S)-3-(4-fluorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid (PubChem CID 100570155) has the molecular formula C20H17FN4O3S and a molecular weight of 412.45 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid
PubChem CID100570155
Molecular FormulaC20H17FN4O3S
Molecular Weight412.45 g/mol
Exact Mass412.10
IUPAC Name(3S)-3-(4-fluorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid
SMILESO=C(O)C[C@H](NC(=S)Nc1ccc(Oc2ccccc2)nn1)c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O3S/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)/t16-/m0/s1
InChIKeyARBQLPXVDQGYTN-INIZCTEOSA-N
XLogP3.91
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.91
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

3-(4-chlorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid
CID 133203261
1-[(2S)-butan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea
CID 100562206
3-(4-fluorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
CID 133203234
(3R)-3-(carbamoylamino)-3-(4-fluorophenyl)propanoic acid
CID 135070527
(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
(3S)-3-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]carbamothioylamino]-3-(4-fluorophenyl)propanoic acid
CID 100571301
3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 3806957
3-(4-methylsulfanylphenyl)-3-(phenylcarbamothioylamino)propanoic acid
CID 133203574
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
3-[(5-bromo-2-pyridinyl)carbamothioylamino]-3-(4-chlorophenyl)propanoic acid
CID 133203527
(3R)-3-[(5-bromo-2-pyridinyl)carbamothioylamino]-3-(4-chlorophenyl)propanoic acid
CID 100570925
3-(benzylamino)-3-(4-fluorophenyl)propanoic acid
CID 23067143

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid?
The IUPAC name of (3S)-3-(4-fluorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid (CID 100570155) is (3S)-3-(4-fluorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid is O=C(O)C[C@H](NC(=S)Nc1ccc(Oc2ccccc2)nn1)c1ccc(F)cc1.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid?
The InChIKey is ARBQLPXVDQGYTN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17FN4O3S/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)/t16-/m0/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid?
(3S)-3-(4-fluorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid has a molecular weight of 412.45 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)-3-[(6-phenoxypyridazin-3-yl)carbamothioylamino]propanoic acid is sourced from PubChem (CID 100570155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).