2-(1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione

C11H16N2S3 — CID 106475540

IUPAC2-(1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(C2CSCCS2)[nH]1
InChIInChI=1S/C11H16N2S3/c1-7(2)8-5-10(14)13-11(12-8)9-6-15-3-4-16-9/h5,7,9H,3-4,6H2,1-2H3,(H,12,13,14)
InChIKeyYVUXMQRGCJADPK-UHFFFAOYSA-N
MW272.46 g/mol
LogP3.78
Rot. Bonds2

About 2-(1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione

2-(1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475540) has the molecular formula C11H16N2S3 and a molecular weight of 272.46 g/mol. Its IUPAC name is 2-(1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475540
Molecular FormulaC11H16N2S3
Molecular Weight272.46 g/mol
Exact Mass272.05
IUPAC Name2-(1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(C2CSCCS2)[nH]1
InChIInChI=1S/C11H16N2S3/c1-7(2)8-5-10(14)13-11(12-8)9-6-15-3-4-16-9/h5,7,9H,3-4,6H2,1-2H3,(H,12,13,14)
InChIKeyYVUXMQRGCJADPK-UHFFFAOYSA-N
XLogP3.78
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-Diisopropyl-pyrimidine-4-thiol
CID 94077024
2-(3-methyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475059
6-propyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475134
2-(propan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475161
2-(tert-butylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475162
2-(5,6-dimethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475183
2-(2-methylpropylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475247
6-propyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione
CID 106475254
6-propyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106475284
2-(butan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475285
2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475286
2-(1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475290

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475540) is 2-(1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1cc(=S)nc(C2CSCCS2)[nH]1.
What is the InChIKey of 2-(1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is YVUXMQRGCJADPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S3/c1-7(2)8-5-10(14)13-11(12-8)9-6-15-3-4-16-9/h5,7,9H,3-4,6H2,1-2H3,(H,12,13,14).
What are the key properties of 2-(1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
2-(1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 272.46 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).