2-[6-[[3-[(carbamothioylamino)carbamoyl]cyclopentyl]methyl]pyridazin-3-yl]-N-phenylacetamide

C20H24N6O2S — CID 126621123

IUPAC2-[6-[[3-[(carbamothioylamino)carbamoyl]cyclopentyl]methyl]pyridazin-3-yl]-N-phenylacetamide
SMILESNC(=S)NNC(=O)C1CCC(Cc2ccc(CC(=O)Nc3ccccc3)nn2)C1
InChIInChI=1S/C20H24N6O2S/c21-20(29)26-25-19(28)14-7-6-13(10-14)11-16-8-9-17(24-23-16)12-18(27)22-15-4-2-1-3-5-15/h1-5,8-9,13-14H,6-7,10-12H2,(H,22,27)(H,25,28)(H3,21,26,29)
InChIKeyPMKDARXGIKVHPE-UHFFFAOYSA-N
MW412.52 g/mol
LogP1.48
Rot. Bonds6

About 2-[6-[[3-[(carbamothioylamino)carbamoyl]cyclopentyl]methyl]pyridazin-3-yl]-N-phenylacetamide

2-[6-[[3-[(carbamothioylamino)carbamoyl]cyclopentyl]methyl]pyridazin-3-yl]-N-phenylacetamide (PubChem CID 126621123) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-[6-[[3-[(carbamothioylamino)carbamoyl]cyclopentyl]methyl]pyridazin-3-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[6-[[3-[(carbamothioylamino)carbamoyl]cyclopentyl]methyl]pyridazin-3-yl]-N-phenylacetamide
PubChem CID126621123
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Name2-[6-[[3-[(carbamothioylamino)carbamoyl]cyclopentyl]methyl]pyridazin-3-yl]-N-phenylacetamide
SMILESNC(=S)NNC(=O)C1CCC(Cc2ccc(CC(=O)Nc3ccccc3)nn2)C1
InChIInChI=1S/C20H24N6O2S/c21-20(29)26-25-19(28)14-7-6-13(10-14)11-16-8-9-17(24-23-16)12-18(27)22-15-4-2-1-3-5-15/h1-5,8-9,13-14H,6-7,10-12H2,(H,22,27)(H,25,28)(H3,21,26,29)
InChIKeyPMKDARXGIKVHPE-UHFFFAOYSA-N
XLogP1.48
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 2-[6-[[3-[(carbamothioylamino)carbamoyl]cyclopentyl]methyl]pyridazin-3-yl]-N-phenylacetamide?
The IUPAC name of 2-[6-[[3-[(carbamothioylamino)carbamoyl]cyclopentyl]methyl]pyridazin-3-yl]-N-phenylacetamide (CID 126621123) is 2-[6-[[3-[(carbamothioylamino)carbamoyl]cyclopentyl]methyl]pyridazin-3-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[6-[[3-[(carbamothioylamino)carbamoyl]cyclopentyl]methyl]pyridazin-3-yl]-N-phenylacetamide?
The canonical SMILES for 2-[6-[[3-[(carbamothioylamino)carbamoyl]cyclopentyl]methyl]pyridazin-3-yl]-N-phenylacetamide is NC(=S)NNC(=O)C1CCC(Cc2ccc(CC(=O)Nc3ccccc3)nn2)C1.
What is the InChIKey of 2-[6-[[3-[(carbamothioylamino)carbamoyl]cyclopentyl]methyl]pyridazin-3-yl]-N-phenylacetamide?
The InChIKey is PMKDARXGIKVHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S/c21-20(29)26-25-19(28)14-7-6-13(10-14)11-16-8-9-17(24-23-16)12-18(27)22-15-4-2-1-3-5-15/h1-5,8-9,13-14H,6-7,10-12H2,(H,22,27)(H,25,28)(H3,21,26,29).
What are the key properties of 2-[6-[[3-[(carbamothioylamino)carbamoyl]cyclopentyl]methyl]pyridazin-3-yl]-N-phenylacetamide?
2-[6-[[3-[(carbamothioylamino)carbamoyl]cyclopentyl]methyl]pyridazin-3-yl]-N-phenylacetamide has a molecular weight of 412.52 g/mol, XLogP of 1.48, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-[(carbamothioylamino)carbamoyl]cyclopentyl]methyl]pyridazin-3-yl]-N-phenylacetamide is sourced from PubChem (CID 126621123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).