1-[6-[(S)-methylsulfinyl]hexyl]-3-[6-[(R)-methylsulfinyl]hexyl]urea

C15H32N2O3S2 — CID 162909052

IUPAC1-[6-[(S)-methylsulfinyl]hexyl]-3-[6-[(R)-methylsulfinyl]hexyl]urea
SMILESC[S@](=O)CCCCCCNC(=O)NCCCCCC[S@@](C)=O
InChIInChI=1S/C15H32N2O3S2/c1-21(19)13-9-5-3-7-11-16-15(18)17-12-8-4-6-10-14-22(2)20/h3-14H2,1-2H3,(H2,16,17,18)/t21-,22+
InChIKeyRGRPFEZBDDSTNV-SZPZYZBQSA-N
MW352.57 g/mol
LogP2.16
Rot. Bonds14

About 1-[6-[(S)-methylsulfinyl]hexyl]-3-[6-[(R)-methylsulfinyl]hexyl]urea

1-[6-[(S)-methylsulfinyl]hexyl]-3-[6-[(R)-methylsulfinyl]hexyl]urea (PubChem CID 162909052) has the molecular formula C15H32N2O3S2 and a molecular weight of 352.57 g/mol. Its IUPAC name is 1-[6-[(S)-methylsulfinyl]hexyl]-3-[6-[(R)-methylsulfinyl]hexyl]urea.

Molecular Properties

Compound Name1-[6-[(S)-methylsulfinyl]hexyl]-3-[6-[(R)-methylsulfinyl]hexyl]urea
PubChem CID162909052
Molecular FormulaC15H32N2O3S2
Molecular Weight352.57 g/mol
Exact Mass352.19
IUPAC Name1-[6-[(S)-methylsulfinyl]hexyl]-3-[6-[(R)-methylsulfinyl]hexyl]urea
SMILESC[S@](=O)CCCCCCNC(=O)NCCCCCC[S@@](C)=O
InChIInChI=1S/C15H32N2O3S2/c1-21(19)13-9-5-3-7-11-16-15(18)17-12-8-4-6-10-14-22(2)20/h3-14H2,1-2H3,(H2,16,17,18)/t21-,22+
InChIKeyRGRPFEZBDDSTNV-SZPZYZBQSA-N
XLogP2.16
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.57
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(S)-methylsulfinyl]hexyl]-3-[6-[(R)-methylsulfinyl]hexyl]urea?
The IUPAC name of 1-[6-[(S)-methylsulfinyl]hexyl]-3-[6-[(R)-methylsulfinyl]hexyl]urea (CID 162909052) is 1-[6-[(S)-methylsulfinyl]hexyl]-3-[6-[(R)-methylsulfinyl]hexyl]urea.
What is the SMILES notation for 1-[6-[(S)-methylsulfinyl]hexyl]-3-[6-[(R)-methylsulfinyl]hexyl]urea?
The canonical SMILES for 1-[6-[(S)-methylsulfinyl]hexyl]-3-[6-[(R)-methylsulfinyl]hexyl]urea is C[S@](=O)CCCCCCNC(=O)NCCCCCC[S@@](C)=O.
What is the InChIKey of 1-[6-[(S)-methylsulfinyl]hexyl]-3-[6-[(R)-methylsulfinyl]hexyl]urea?
The InChIKey is RGRPFEZBDDSTNV-SZPZYZBQSA-N. The full InChI is InChI=1S/C15H32N2O3S2/c1-21(19)13-9-5-3-7-11-16-15(18)17-12-8-4-6-10-14-22(2)20/h3-14H2,1-2H3,(H2,16,17,18)/t21-,22+.
What are the key properties of 1-[6-[(S)-methylsulfinyl]hexyl]-3-[6-[(R)-methylsulfinyl]hexyl]urea?
1-[6-[(S)-methylsulfinyl]hexyl]-3-[6-[(R)-methylsulfinyl]hexyl]urea has a molecular weight of 352.57 g/mol, XLogP of 2.16, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(S)-methylsulfinyl]hexyl]-3-[6-[(R)-methylsulfinyl]hexyl]urea is sourced from PubChem (CID 162909052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).