3,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-4-one

C18H34N4O3S2 — CID 87999162

IUPAC3,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-4-one
SMILESCC1C(=O)N(C)C(=S)N1CCCCCCCCN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C18H34N4O3S2/c1-16-17(23)19(2)18(26)22(16)11-9-7-5-4-6-8-10-20-12-14-21(15-13-20)27(3,24)25/h16H,4-15H2,1-3H3
InChIKeyYCXRIBGMIANRLP-UHFFFAOYSA-N
MW418.63 g/mol
LogP1.35
Rot. Bonds10

About 3,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-4-one

3,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 87999162) has the molecular formula C18H34N4O3S2 and a molecular weight of 418.63 g/mol. Its IUPAC name is 3,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID87999162
Molecular FormulaC18H34N4O3S2
Molecular Weight418.63 g/mol
Exact Mass418.21
IUPAC Name3,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-4-one
SMILESCC1C(=O)N(C)C(=S)N1CCCCCCCCN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C18H34N4O3S2/c1-16-17(23)19(2)18(26)22(16)11-9-7-5-4-6-8-10-20-12-14-21(15-13-20)27(3,24)25/h16H,4-15H2,1-3H3
InChIKeyYCXRIBGMIANRLP-UHFFFAOYSA-N
XLogP1.35
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.63
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-4-one (CID 87999162) is 3,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-4-one is CC1C(=O)N(C)C(=S)N1CCCCCCCCN1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is YCXRIBGMIANRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O3S2/c1-16-17(23)19(2)18(26)22(16)11-9-7-5-4-6-8-10-20-12-14-21(15-13-20)27(3,24)25/h16H,4-15H2,1-3H3.
What are the key properties of 3,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-4-one?
3,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 418.63 g/mol, XLogP of 1.35, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 87999162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).