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

C10H14N2S2 — CID 106476312

IUPAC2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione
SMILESS=c1ccnc(CSC2CCCC2)[nH]1
InChIInChI=1S/C10H14N2S2/c13-10-5-6-11-9(12-10)7-14-8-3-1-2-4-8/h5-6,8H,1-4,7H2,(H,11,12,13)
InChIKeyIUYKJLHNYHNYDE-UHFFFAOYSA-N
MW226.37 g/mol
LogP3.31
Rot. Bonds3

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

2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione (PubChem CID 106476312) has the molecular formula C10H14N2S2 and a molecular weight of 226.37 g/mol. Its IUPAC name is 2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione
PubChem CID106476312
Molecular FormulaC10H14N2S2
Molecular Weight226.37 g/mol
Exact Mass226.06
IUPAC Name2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione
SMILESS=c1ccnc(CSC2CCCC2)[nH]1
InChIInChI=1S/C10H14N2S2/c13-10-5-6-11-9(12-10)7-14-8-3-1-2-4-8/h5-6,8H,1-4,7H2,(H,11,12,13)
InChIKeyIUYKJLHNYHNYDE-UHFFFAOYSA-N
XLogP3.31
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 53.31
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)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione (CID 106476312) is 2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione is S=c1ccnc(CSC2CCCC2)[nH]1.
What is the InChIKey of 2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione?
The InChIKey is IUYKJLHNYHNYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S2/c13-10-5-6-11-9(12-10)7-14-8-3-1-2-4-8/h5-6,8H,1-4,7H2,(H,11,12,13).
What are the key properties of 2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione?
2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione has a molecular weight of 226.37 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylsulfanylmethyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).