2-(tert-butylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

C12H18N2S2 — CID 106477448

IUPAC2-(tert-butylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESCC(C)(C)SCc1nc(=S)c2c([nH]1)CCC2
InChIInChI=1S/C12H18N2S2/c1-12(2,3)16-7-10-13-9-6-4-5-8(9)11(15)14-10/h4-7H2,1-3H3,(H,13,14,15)
InChIKeyOSBHAJITPYOPGN-UHFFFAOYSA-N
MW254.42 g/mol
LogP3.66
Rot. Bonds2

About 2-(tert-butylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

2-(tert-butylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (PubChem CID 106477448) has the molecular formula C12H18N2S2 and a molecular weight of 254.42 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
PubChem CID106477448
Molecular FormulaC12H18N2S2
Molecular Weight254.42 g/mol
Exact Mass254.09
IUPAC Name2-(tert-butylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESCC(C)(C)SCc1nc(=S)c2c([nH]1)CCC2
InChIInChI=1S/C12H18N2S2/c1-12(2,3)16-7-10-13-9-6-4-5-8(9)11(15)14-10/h4-7H2,1-3H3,(H,13,14,15)
InChIKeyOSBHAJITPYOPGN-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
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 2-(tert-butylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (CID 106477448) is 2-(tert-butylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is CC(C)(C)SCc1nc(=S)c2c([nH]1)CCC2.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The InChIKey is OSBHAJITPYOPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S2/c1-12(2,3)16-7-10-13-9-6-4-5-8(9)11(15)14-10/h4-7H2,1-3H3,(H,13,14,15).
What are the key properties of 2-(tert-butylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
2-(tert-butylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione has a molecular weight of 254.42 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is sourced from PubChem (CID 106477448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).