3-[(4-hex-5-ynylpiperazin-1-yl)-oxo-phenyl-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea

C23H36N4O2S — CID 176774373

IUPAC3-[(4-hex-5-ynylpiperazin-1-yl)-oxo-phenyl-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea
SMILESC#CCCCCN1CCN([S@@](=O)(=NC(=O)N(C(C)C)C(C)C)c2ccccc2)CC1
InChIInChI=1S/C23H36N4O2S/c1-6-7-8-12-15-25-16-18-26(19-17-25)30(29,22-13-10-9-11-14-22)24-23(28)27(20(2)3)21(4)5/h1,9-11,13-14,20-21H,7-8,12,15-19H2,2-5H3/t30-/m0/s1
InChIKeyPDGBEMVPDVWWBH-PMERELPUSA-N
MW432.63 g/mol
LogP4.09
Rot. Bonds8

About 3-[(4-hex-5-ynylpiperazin-1-yl)-oxo-phenyl-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea

3-[(4-hex-5-ynylpiperazin-1-yl)-oxo-phenyl-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea (PubChem CID 176774373) has the molecular formula C23H36N4O2S and a molecular weight of 432.63 g/mol. Its IUPAC name is 3-[(4-hex-5-ynylpiperazin-1-yl)-oxo-phenyl-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea.

Molecular Properties

Compound Name3-[(4-hex-5-ynylpiperazin-1-yl)-oxo-phenyl-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea
PubChem CID176774373
Molecular FormulaC23H36N4O2S
Molecular Weight432.63 g/mol
Exact Mass432.26
IUPAC Name3-[(4-hex-5-ynylpiperazin-1-yl)-oxo-phenyl-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea
SMILESC#CCCCCN1CCN([S@@](=O)(=NC(=O)N(C(C)C)C(C)C)c2ccccc2)CC1
InChIInChI=1S/C23H36N4O2S/c1-6-7-8-12-15-25-16-18-26(19-17-25)30(29,22-13-10-9-11-14-22)24-23(28)27(20(2)3)21(4)5/h1,9-11,13-14,20-21H,7-8,12,15-19H2,2-5H3/t30-/m0/s1
InChIKeyPDGBEMVPDVWWBH-PMERELPUSA-N
XLogP4.09
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.63
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hex-5-ynylpiperazin-1-yl)-oxo-phenyl-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea?
The IUPAC name of 3-[(4-hex-5-ynylpiperazin-1-yl)-oxo-phenyl-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea (CID 176774373) is 3-[(4-hex-5-ynylpiperazin-1-yl)-oxo-phenyl-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea.
What is the SMILES notation for 3-[(4-hex-5-ynylpiperazin-1-yl)-oxo-phenyl-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea?
The canonical SMILES for 3-[(4-hex-5-ynylpiperazin-1-yl)-oxo-phenyl-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea is C#CCCCCN1CCN([S@@](=O)(=NC(=O)N(C(C)C)C(C)C)c2ccccc2)CC1.
What is the InChIKey of 3-[(4-hex-5-ynylpiperazin-1-yl)-oxo-phenyl-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea?
The InChIKey is PDGBEMVPDVWWBH-PMERELPUSA-N. The full InChI is InChI=1S/C23H36N4O2S/c1-6-7-8-12-15-25-16-18-26(19-17-25)30(29,22-13-10-9-11-14-22)24-23(28)27(20(2)3)21(4)5/h1,9-11,13-14,20-21H,7-8,12,15-19H2,2-5H3/t30-/m0/s1.
What are the key properties of 3-[(4-hex-5-ynylpiperazin-1-yl)-oxo-phenyl-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea?
3-[(4-hex-5-ynylpiperazin-1-yl)-oxo-phenyl-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea has a molecular weight of 432.63 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hex-5-ynylpiperazin-1-yl)-oxo-phenyl-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea is sourced from PubChem (CID 176774373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).