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

C12H18N2S2 — CID 106475392

IUPAC6-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(C2CCCCS2)[nH]1
InChIInChI=1S/C12H18N2S2/c1-8(2)9-7-11(15)14-12(13-9)10-5-3-4-6-16-10/h7-8,10H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyQJKKTBGMVCXPIJ-UHFFFAOYSA-N
MW254.42 g/mol
LogP4.22
Rot. Bonds2

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

6-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106475392) has the molecular formula C12H18N2S2 and a molecular weight of 254.42 g/mol. Its IUPAC name is 6-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione
PubChem CID106475392
Molecular FormulaC12H18N2S2
Molecular Weight254.42 g/mol
Exact Mass254.09
IUPAC Name6-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(C2CCCCS2)[nH]1
InChIInChI=1S/C12H18N2S2/c1-8(2)9-7-11(15)14-12(13-9)10-5-3-4-6-16-10/h7-8,10H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyQJKKTBGMVCXPIJ-UHFFFAOYSA-N
XLogP4.22
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 54.22
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 6-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione (CID 106475392) is 6-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione is CC(C)c1cc(=S)nc(C2CCCCS2)[nH]1.
What is the InChIKey of 6-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is QJKKTBGMVCXPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S2/c1-8(2)9-7-11(15)14-12(13-9)10-5-3-4-6-16-10/h7-8,10H,3-6H2,1-2H3,(H,13,14,15).
What are the key properties of 6-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
6-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 254.42 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).