N-(1,2-diethylpyrazolidin-4-yl)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzenecarbothioamide

C24H37N3OS — CID 22101898

IUPACN-(1,2-diethylpyrazolidin-4-yl)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzenecarbothioamide
SMILESCCN1CC(NC(=S)c2ccc(OC/C=C(\C)CCC=C(C)C)cc2)CN1CC
InChIInChI=1S/C24H37N3OS/c1-6-26-17-22(18-27(26)7-2)25-24(29)21-11-13-23(14-12-21)28-16-15-20(5)10-8-9-19(3)4/h9,11-15,22H,6-8,10,16-18H2,1-5H3,(H,25,29)/b20-15+
InChIKeySIVVJFSSFISJHY-HMMYKYKNSA-N
MW415.65 g/mol
LogP4.96
Rot. Bonds10

About N-(1,2-diethylpyrazolidin-4-yl)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzenecarbothioamide

N-(1,2-diethylpyrazolidin-4-yl)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzenecarbothioamide (PubChem CID 22101898) has the molecular formula C24H37N3OS and a molecular weight of 415.65 g/mol. Its IUPAC name is N-(1,2-diethylpyrazolidin-4-yl)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzenecarbothioamide.

Molecular Properties

Compound NameN-(1,2-diethylpyrazolidin-4-yl)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzenecarbothioamide
PubChem CID22101898
Molecular FormulaC24H37N3OS
Molecular Weight415.65 g/mol
Exact Mass415.27
IUPAC NameN-(1,2-diethylpyrazolidin-4-yl)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzenecarbothioamide
SMILESCCN1CC(NC(=S)c2ccc(OC/C=C(\C)CCC=C(C)C)cc2)CN1CC
InChIInChI=1S/C24H37N3OS/c1-6-26-17-22(18-27(26)7-2)25-24(29)21-11-13-23(14-12-21)28-16-15-20(5)10-8-9-19(3)4/h9,11-15,22H,6-8,10,16-18H2,1-5H3,(H,25,29)/b20-15+
InChIKeySIVVJFSSFISJHY-HMMYKYKNSA-N
XLogP4.96
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.65
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,2-diethylpyrazolidin-4-yl)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzenecarbothioamide?
The IUPAC name of N-(1,2-diethylpyrazolidin-4-yl)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzenecarbothioamide (CID 22101898) is N-(1,2-diethylpyrazolidin-4-yl)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzenecarbothioamide.
What is the SMILES notation for N-(1,2-diethylpyrazolidin-4-yl)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzenecarbothioamide?
The canonical SMILES for N-(1,2-diethylpyrazolidin-4-yl)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzenecarbothioamide is CCN1CC(NC(=S)c2ccc(OC/C=C(\C)CCC=C(C)C)cc2)CN1CC.
What is the InChIKey of N-(1,2-diethylpyrazolidin-4-yl)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzenecarbothioamide?
The InChIKey is SIVVJFSSFISJHY-HMMYKYKNSA-N. The full InChI is InChI=1S/C24H37N3OS/c1-6-26-17-22(18-27(26)7-2)25-24(29)21-11-13-23(14-12-21)28-16-15-20(5)10-8-9-19(3)4/h9,11-15,22H,6-8,10,16-18H2,1-5H3,(H,25,29)/b20-15+.
What are the key properties of N-(1,2-diethylpyrazolidin-4-yl)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzenecarbothioamide?
N-(1,2-diethylpyrazolidin-4-yl)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzenecarbothioamide has a molecular weight of 415.65 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-diethylpyrazolidin-4-yl)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzenecarbothioamide is sourced from PubChem (CID 22101898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).