6-tert-butyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione

C12H18N2S2 — CID 106476013

IUPAC6-tert-butyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(C2CCCS2)[nH]1
InChIInChI=1S/C12H18N2S2/c1-12(2,3)9-7-10(15)14-11(13-9)8-5-4-6-16-8/h7-8H,4-6H2,1-3H3,(H,13,14,15)
InChIKeyWDPKYQICABGLKM-UHFFFAOYSA-N
MW254.42 g/mol
LogP4.00
Rot. Bonds1

About 6-tert-butyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione

6-tert-butyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106476013) has the molecular formula C12H18N2S2 and a molecular weight of 254.42 g/mol. Its IUPAC name is 6-tert-butyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione
PubChem CID106476013
Molecular FormulaC12H18N2S2
Molecular Weight254.42 g/mol
Exact Mass254.09
IUPAC Name6-tert-butyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(C2CCCS2)[nH]1
InChIInChI=1S/C12H18N2S2/c1-12(2,3)9-7-10(15)14-11(13-9)8-5-4-6-16-8/h7-8H,4-6H2,1-3H3,(H,13,14,15)
InChIKeyWDPKYQICABGLKM-UHFFFAOYSA-N
XLogP4.00
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475313

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione (CID 106476013) is 6-tert-butyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione is CC(C)(C)c1cc(=S)nc(C2CCCS2)[nH]1.
What is the InChIKey of 6-tert-butyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is WDPKYQICABGLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S2/c1-12(2,3)9-7-10(15)14-11(13-9)8-5-4-6-16-8/h7-8H,4-6H2,1-3H3,(H,13,14,15).
What are the key properties of 6-tert-butyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 254.42 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(thiolan-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).