1-propyl-1,3,5-triazinane-2,4,6-trithione

C6H9N3S3 — CID 175367422

IUPAC1-propyl-1,3,5-triazinane-2,4,6-trithione
SMILESCCCn1c(=S)[nH]c(=S)[nH]c1=S
InChIInChI=1S/C6H9N3S3/c1-2-3-9-5(11)7-4(10)8-6(9)12/h2-3H2,1H3,(H2,7,8,10,11,12)
InChIKeyFVPWNVWUHFHDEX-UHFFFAOYSA-N
MW219.36 g/mol
LogP2.74
Rot. Bonds2

About 1-propyl-1,3,5-triazinane-2,4,6-trithione

1-propyl-1,3,5-triazinane-2,4,6-trithione (PubChem CID 175367422) has the molecular formula C6H9N3S3 and a molecular weight of 219.36 g/mol. Its IUPAC name is 1-propyl-1,3,5-triazinane-2,4,6-trithione.

Molecular Properties

Compound Name1-propyl-1,3,5-triazinane-2,4,6-trithione
PubChem CID175367422
Molecular FormulaC6H9N3S3
Molecular Weight219.36 g/mol
Exact Mass219.00
IUPAC Name1-propyl-1,3,5-triazinane-2,4,6-trithione
SMILESCCCn1c(=S)[nH]c(=S)[nH]c1=S
InChIInChI=1S/C6H9N3S3/c1-2-3-9-5(11)7-4(10)8-6(9)12/h2-3H2,1H3,(H2,7,8,10,11,12)
InChIKeyFVPWNVWUHFHDEX-UHFFFAOYSA-N
XLogP2.74
TPSA36.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.36
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-1,3,5-triazinane-2,4,6-trithione?
The IUPAC name of 1-propyl-1,3,5-triazinane-2,4,6-trithione (CID 175367422) is 1-propyl-1,3,5-triazinane-2,4,6-trithione.
What is the SMILES notation for 1-propyl-1,3,5-triazinane-2,4,6-trithione?
The canonical SMILES for 1-propyl-1,3,5-triazinane-2,4,6-trithione is CCCn1c(=S)[nH]c(=S)[nH]c1=S.
What is the InChIKey of 1-propyl-1,3,5-triazinane-2,4,6-trithione?
The InChIKey is FVPWNVWUHFHDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3S3/c1-2-3-9-5(11)7-4(10)8-6(9)12/h2-3H2,1H3,(H2,7,8,10,11,12).
What are the key properties of 1-propyl-1,3,5-triazinane-2,4,6-trithione?
1-propyl-1,3,5-triazinane-2,4,6-trithione has a molecular weight of 219.36 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-1,3,5-triazinane-2,4,6-trithione is sourced from PubChem (CID 175367422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).