3-butyl-1H-pyrimidine-2,4-dithione

C8H12N2S2 — CID 71339126

IUPAC3-butyl-1H-pyrimidine-2,4-dithione
SMILESCCCCn1c(=S)cc[nH]c1=S
InChIInChI=1S/C8H12N2S2/c1-2-3-6-10-7(11)4-5-9-8(10)12/h4-5H,2-3,6H2,1H3,(H,9,12)
InChIKeyHQYNBERMSSWQTG-UHFFFAOYSA-N
MW200.33 g/mol
LogP3.08
Rot. Bonds3

About 3-butyl-1H-pyrimidine-2,4-dithione

3-butyl-1H-pyrimidine-2,4-dithione (PubChem CID 71339126) has the molecular formula C8H12N2S2 and a molecular weight of 200.33 g/mol. Its IUPAC name is 3-butyl-1H-pyrimidine-2,4-dithione.

Molecular Properties

Compound Name3-butyl-1H-pyrimidine-2,4-dithione
PubChem CID71339126
Molecular FormulaC8H12N2S2
Molecular Weight200.33 g/mol
Exact Mass200.04
IUPAC Name3-butyl-1H-pyrimidine-2,4-dithione
SMILESCCCCn1c(=S)cc[nH]c1=S
InChIInChI=1S/C8H12N2S2/c1-2-3-6-10-7(11)4-5-9-8(10)12/h4-5H,2-3,6H2,1H3,(H,9,12)
InChIKeyHQYNBERMSSWQTG-UHFFFAOYSA-N
XLogP3.08
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-butyl-1H-pyrimidine-2,4-dithione?
The IUPAC name of 3-butyl-1H-pyrimidine-2,4-dithione (CID 71339126) is 3-butyl-1H-pyrimidine-2,4-dithione.
What is the SMILES notation for 3-butyl-1H-pyrimidine-2,4-dithione?
The canonical SMILES for 3-butyl-1H-pyrimidine-2,4-dithione is CCCCn1c(=S)cc[nH]c1=S.
What is the InChIKey of 3-butyl-1H-pyrimidine-2,4-dithione?
The InChIKey is HQYNBERMSSWQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S2/c1-2-3-6-10-7(11)4-5-9-8(10)12/h4-5H,2-3,6H2,1H3,(H,9,12).
What are the key properties of 3-butyl-1H-pyrimidine-2,4-dithione?
3-butyl-1H-pyrimidine-2,4-dithione has a molecular weight of 200.33 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1H-pyrimidine-2,4-dithione is sourced from PubChem (CID 71339126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).