4-(6-morpholin-4-ylpyridazin-3-yl)-N-propan-2-ylpiperazine-1-carbothioamide

C16H26N6OS — CID 6622449

IUPAC4-(6-morpholin-4-ylpyridazin-3-yl)-N-propan-2-ylpiperazine-1-carbothioamide
SMILESCC(C)NC(=S)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIInChI=1S/C16H26N6OS/c1-13(2)17-16(24)22-7-5-20(6-8-22)14-3-4-15(19-18-14)21-9-11-23-12-10-21/h3-4,13H,5-12H2,1-2H3,(H,17,24)
InChIKeyNDGAPCFSUKJWEA-UHFFFAOYSA-N
MW350.49 g/mol
LogP0.72
Rot. Bonds3

About 4-(6-morpholin-4-ylpyridazin-3-yl)-N-propan-2-ylpiperazine-1-carbothioamide

4-(6-morpholin-4-ylpyridazin-3-yl)-N-propan-2-ylpiperazine-1-carbothioamide (PubChem CID 6622449) has the molecular formula C16H26N6OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 4-(6-morpholin-4-ylpyridazin-3-yl)-N-propan-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(6-morpholin-4-ylpyridazin-3-yl)-N-propan-2-ylpiperazine-1-carbothioamide
PubChem CID6622449
Molecular FormulaC16H26N6OS
Molecular Weight350.49 g/mol
Exact Mass350.19
IUPAC Name4-(6-morpholin-4-ylpyridazin-3-yl)-N-propan-2-ylpiperazine-1-carbothioamide
SMILESCC(C)NC(=S)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIInChI=1S/C16H26N6OS/c1-13(2)17-16(24)22-7-5-20(6-8-22)14-3-4-15(19-18-14)21-9-11-23-12-10-21/h3-4,13H,5-12H2,1-2H3,(H,17,24)
InChIKeyNDGAPCFSUKJWEA-UHFFFAOYSA-N
XLogP0.72
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-morpholin-4-ylpyridazin-3-yl)-N-propan-2-ylpiperazine-1-carbothioamide?
The IUPAC name of 4-(6-morpholin-4-ylpyridazin-3-yl)-N-propan-2-ylpiperazine-1-carbothioamide (CID 6622449) is 4-(6-morpholin-4-ylpyridazin-3-yl)-N-propan-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(6-morpholin-4-ylpyridazin-3-yl)-N-propan-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(6-morpholin-4-ylpyridazin-3-yl)-N-propan-2-ylpiperazine-1-carbothioamide is CC(C)NC(=S)N1CCN(c2ccc(N3CCOCC3)nn2)CC1.
What is the InChIKey of 4-(6-morpholin-4-ylpyridazin-3-yl)-N-propan-2-ylpiperazine-1-carbothioamide?
The InChIKey is NDGAPCFSUKJWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6OS/c1-13(2)17-16(24)22-7-5-20(6-8-22)14-3-4-15(19-18-14)21-9-11-23-12-10-21/h3-4,13H,5-12H2,1-2H3,(H,17,24).
What are the key properties of 4-(6-morpholin-4-ylpyridazin-3-yl)-N-propan-2-ylpiperazine-1-carbothioamide?
4-(6-morpholin-4-ylpyridazin-3-yl)-N-propan-2-ylpiperazine-1-carbothioamide has a molecular weight of 350.49 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-morpholin-4-ylpyridazin-3-yl)-N-propan-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 6622449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).