1-[[2-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)acetyl]amino]-3-phenylthiourea

C14H17N5O2S — CID 71597228

IUPAC1-[[2-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)acetyl]amino]-3-phenylthiourea
SMILESCC1=NN(CC(=O)NNC(=S)Nc2ccccc2)C(=O)CC1
InChIInChI=1S/C14H17N5O2S/c1-10-7-8-13(21)19(18-10)9-12(20)16-17-14(22)15-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,16,20)(H2,15,17,22)
InChIKeyYBGURSVHLVETQN-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.00
Rot. Bonds3

About 1-[[2-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)acetyl]amino]-3-phenylthiourea

1-[[2-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)acetyl]amino]-3-phenylthiourea (PubChem CID 71597228) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-[[2-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)acetyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[2-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)acetyl]amino]-3-phenylthiourea
PubChem CID71597228
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name1-[[2-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)acetyl]amino]-3-phenylthiourea
SMILESCC1=NN(CC(=O)NNC(=S)Nc2ccccc2)C(=O)CC1
InChIInChI=1S/C14H17N5O2S/c1-10-7-8-13(21)19(18-10)9-12(20)16-17-14(22)15-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,16,20)(H2,15,17,22)
InChIKeyYBGURSVHLVETQN-UHFFFAOYSA-N
XLogP1.00
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)acetyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[2-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)acetyl]amino]-3-phenylthiourea (CID 71597228) is 1-[[2-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)acetyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[2-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)acetyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[2-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)acetyl]amino]-3-phenylthiourea is CC1=NN(CC(=O)NNC(=S)Nc2ccccc2)C(=O)CC1.
What is the InChIKey of 1-[[2-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)acetyl]amino]-3-phenylthiourea?
The InChIKey is YBGURSVHLVETQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-10-7-8-13(21)19(18-10)9-12(20)16-17-14(22)15-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,16,20)(H2,15,17,22).
What are the key properties of 1-[[2-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)acetyl]amino]-3-phenylthiourea?
1-[[2-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)acetyl]amino]-3-phenylthiourea has a molecular weight of 319.39 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)acetyl]amino]-3-phenylthiourea is sourced from PubChem (CID 71597228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).