1-propyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione

C10H17N3O3S2 — CID 91261502

IUPAC1-propyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCn1c(=O)n(CCS)c(=O)n(CCS)c1=O
InChIInChI=1S/C10H17N3O3S2/c1-2-3-11-8(14)12(4-6-17)10(16)13(5-7-18)9(11)15/h17-18H,2-7H2,1H3
InChIKeyWNGYSQXEHVIZTO-UHFFFAOYSA-N
MW291.40 g/mol
LogP-0.56
Rot. Bonds6

About 1-propyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione

1-propyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 91261502) has the molecular formula C10H17N3O3S2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 1-propyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-propyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID91261502
Molecular FormulaC10H17N3O3S2
Molecular Weight291.40 g/mol
Exact Mass291.07
IUPAC Name1-propyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCn1c(=O)n(CCS)c(=O)n(CCS)c1=O
InChIInChI=1S/C10H17N3O3S2/c1-2-3-11-8(14)12(4-6-17)10(16)13(5-7-18)9(11)15/h17-18H,2-7H2,1H3
InChIKeyWNGYSQXEHVIZTO-UHFFFAOYSA-N
XLogP-0.56
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,3,5-Tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 22556259
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(2-mercaptoethyl)-
CID 22556293
1,3,5-Tris[3-(trifluoro-lambda4-sulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione
CID 170264444
1-[3-Propanoyl-5-(3-sulfanylpropanoyl)-1,3,5-triazinan-1-yl]-3-sulfanylpropan-1-one
CID 177929205
Dimethyl 2-mercaptoethyl isocyanurate
CID 15414724
3-[2,4,6-Trioxo-3,5-bis(3-sulfanylidenepropyl)-1,3,5-triazinan-1-yl]propanethial
CID 18699107
1-(3-Sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 19079993
1-(Sulfanylmethyl)-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 21337093
1,3,5-Tris(2-methyl-3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 54062342
1,3,5-Tris(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 59141586
1,3,5-Tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4,6-trione
CID 59141603
6-Methylidene-1,3,5-tris(2-sulfanylethyl)-1,3,5-triazinane-2,4-dione
CID 88863834

Frequently Asked Questions

What is the IUPAC name of 1-propyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-propyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione (CID 91261502) is 1-propyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-propyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-propyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione is CCCn1c(=O)n(CCS)c(=O)n(CCS)c1=O.
What is the InChIKey of 1-propyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is WNGYSQXEHVIZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S2/c1-2-3-11-8(14)12(4-6-17)10(16)13(5-7-18)9(11)15/h17-18H,2-7H2,1H3.
What are the key properties of 1-propyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione?
1-propyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 291.40 g/mol, XLogP of -0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3,5-bis(2-sulfanylethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 91261502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).