5-(1-butylsulfanylethyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C13H22N2O2S2 — CID 3033438

IUPAC5-(1-butylsulfanylethyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCSC(C)C1(CCC)C(=O)NC(=S)NC1=O
InChIInChI=1S/C13H22N2O2S2/c1-4-6-8-19-9(3)13(7-5-2)10(16)14-12(18)15-11(13)17/h9H,4-8H2,1-3H3,(H2,14,15,16,17,18)
InChIKeyNSBPOSPONLVTIJ-UHFFFAOYSA-N
MW302.47 g/mol
LogP2.23
Rot. Bonds7

About 5-(1-butylsulfanylethyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(1-butylsulfanylethyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3033438) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is 5-(1-butylsulfanylethyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(1-butylsulfanylethyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3033438
Molecular FormulaC13H22N2O2S2
Molecular Weight302.47 g/mol
Exact Mass302.11
IUPAC Name5-(1-butylsulfanylethyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCSC(C)C1(CCC)C(=O)NC(=S)NC1=O
InChIInChI=1S/C13H22N2O2S2/c1-4-6-8-19-9(3)13(7-5-2)10(16)14-12(18)15-11(13)17/h9H,4-8H2,1-3H3,(H2,14,15,16,17,18)
InChIKeyNSBPOSPONLVTIJ-UHFFFAOYSA-N
XLogP2.23
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-(1-butylsulfanylethyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Launch Full Analysis

Related Compounds

CID 131883137
CID 131883137
5-[(Z,2S)-pent-3-en-2-yl]-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 92524095
sodium 5-butyl-6-oxo-5-(1-pentylsulfanylethyl)-2-sulfanylidenepyrimidin-4-olate
CID 23706627
sodium 5-[1-(2-methylpropylsulfanyl)ethyl]-6-oxo-5-propyl-2-sulfanylidenepyrimidin-4-olate
CID 23706615
5-ethyl-5-pentyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033572
5-but-3-en-2-yl-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033380
sodium 5-(1-ethylsulfanylethyl)-5-hexyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione
CID 23716048
5,5-dipropyl-2,6-bis(sulfanylidene)-1,3-diazinan-4-one
CID 71675967
5-butan-2-yl-5-(ethylsulfanylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033404
5-but-3-en-2-yl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033442
5,5-dipropyl-2-sulfanylideneimidazolidin-4-one
CID 82997958
sodium;hydride;5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 172995594

Frequently Asked Questions

What is the IUPAC name of 5-(1-butylsulfanylethyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(1-butylsulfanylethyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3033438) is 5-(1-butylsulfanylethyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(1-butylsulfanylethyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(1-butylsulfanylethyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCCSC(C)C1(CCC)C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-(1-butylsulfanylethyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is NSBPOSPONLVTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-4-6-8-19-9(3)13(7-5-2)10(16)14-12(18)15-11(13)17/h9H,4-8H2,1-3H3,(H2,14,15,16,17,18).
What are the key properties of 5-(1-butylsulfanylethyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(1-butylsulfanylethyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 302.47 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-butylsulfanylethyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3033438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).