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

C13H20N2S2 — CID 106475313

IUPAC2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(CSC2CCCC2)[nH]1
InChIInChI=1S/C13H20N2S2/c1-9(2)11-7-13(16)15-12(14-11)8-17-10-5-3-4-6-10/h7,9-10H,3-6,8H2,1-2H3,(H,14,15,16)
InChIKeyDKJWBHVECPEQJQ-UHFFFAOYSA-N
MW268.45 g/mol
LogP4.44
Rot. Bonds4

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

2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475313) has the molecular formula C13H20N2S2 and a molecular weight of 268.45 g/mol. Its IUPAC name is 2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475313
Molecular FormulaC13H20N2S2
Molecular Weight268.45 g/mol
Exact Mass268.11
IUPAC Name2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(CSC2CCCC2)[nH]1
InChIInChI=1S/C13H20N2S2/c1-9(2)11-7-13(16)15-12(14-11)8-17-10-5-3-4-6-10/h7,9-10H,3-6,8H2,1-2H3,(H,14,15,16)
InChIKeyDKJWBHVECPEQJQ-UHFFFAOYSA-N
XLogP4.44
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 54.44
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
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-(3-methyl-1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475316
6-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475392

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475313) is 2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1cc(=S)nc(CSC2CCCC2)[nH]1.
What is the InChIKey of 2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is DKJWBHVECPEQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S2/c1-9(2)11-7-13(16)15-12(14-11)8-17-10-5-3-4-6-10/h7,9-10H,3-6,8H2,1-2H3,(H,14,15,16).
What are the key properties of 2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 268.45 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).