2-(cyclopentylsulfanylmethyl)-6-ethyl-1H-pyrimidine-4-thione

C12H18N2S2 — CID 106476066

IUPAC2-(cyclopentylsulfanylmethyl)-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(CSC2CCCC2)[nH]1
InChIInChI=1S/C12H18N2S2/c1-2-9-7-12(15)14-11(13-9)8-16-10-5-3-4-6-10/h7,10H,2-6,8H2,1H3,(H,13,14,15)
InChIKeyHENMSJBEBICBNW-UHFFFAOYSA-N
MW254.42 g/mol
LogP3.88
Rot. Bonds4

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

2-(cyclopentylsulfanylmethyl)-6-ethyl-1H-pyrimidine-4-thione (PubChem CID 106476066) has the molecular formula C12H18N2S2 and a molecular weight of 254.42 g/mol. Its IUPAC name is 2-(cyclopentylsulfanylmethyl)-6-ethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(cyclopentylsulfanylmethyl)-6-ethyl-1H-pyrimidine-4-thione
PubChem CID106476066
Molecular FormulaC12H18N2S2
Molecular Weight254.42 g/mol
Exact Mass254.09
IUPAC Name2-(cyclopentylsulfanylmethyl)-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(CSC2CCCC2)[nH]1
InChIInChI=1S/C12H18N2S2/c1-2-9-7-12(15)14-11(13-9)8-16-10-5-3-4-6-10/h7,10H,2-6,8H2,1H3,(H,13,14,15)
InChIKeyHENMSJBEBICBNW-UHFFFAOYSA-N
XLogP3.88
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 53.88
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-(cyclopentylsulfanylmethyl)-6-ethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(cyclopentylsulfanylmethyl)-6-ethyl-1H-pyrimidine-4-thione (CID 106476066) is 2-(cyclopentylsulfanylmethyl)-6-ethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(cyclopentylsulfanylmethyl)-6-ethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(cyclopentylsulfanylmethyl)-6-ethyl-1H-pyrimidine-4-thione is CCc1cc(=S)nc(CSC2CCCC2)[nH]1.
What is the InChIKey of 2-(cyclopentylsulfanylmethyl)-6-ethyl-1H-pyrimidine-4-thione?
The InChIKey is HENMSJBEBICBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S2/c1-2-9-7-12(15)14-11(13-9)8-16-10-5-3-4-6-10/h7,10H,2-6,8H2,1H3,(H,13,14,15).
What are the key properties of 2-(cyclopentylsulfanylmethyl)-6-ethyl-1H-pyrimidine-4-thione?
2-(cyclopentylsulfanylmethyl)-6-ethyl-1H-pyrimidine-4-thione has a molecular weight of 254.42 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylsulfanylmethyl)-6-ethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).