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

C9H12N2OS — CID 106476449

IUPAC2-(1-methoxycyclobutyl)-1H-pyrimidine-6-thione
SMILESCOC1(c2nccc(=S)[nH]2)CCC1
InChIInChI=1S/C9H12N2OS/c1-12-9(4-2-5-9)8-10-6-3-7(13)11-8/h3,6H,2,4-5H2,1H3,(H,10,11,13)
InChIKeyHCOKSHSTCQYPMN-UHFFFAOYSA-N
MW196.28 g/mol
LogP2.16
Rot. Bonds2

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

2-(1-methoxycyclobutyl)-1H-pyrimidine-6-thione (PubChem CID 106476449) has the molecular formula C9H12N2OS and a molecular weight of 196.28 g/mol. Its IUPAC name is 2-(1-methoxycyclobutyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(1-methoxycyclobutyl)-1H-pyrimidine-6-thione
PubChem CID106476449
Molecular FormulaC9H12N2OS
Molecular Weight196.28 g/mol
Exact Mass196.07
IUPAC Name2-(1-methoxycyclobutyl)-1H-pyrimidine-6-thione
SMILESCOC1(c2nccc(=S)[nH]2)CCC1
InChIInChI=1S/C9H12N2OS/c1-12-9(4-2-5-9)8-10-6-3-7(13)11-8/h3,6H,2,4-5H2,1H3,(H,10,11,13)
InChIKeyHCOKSHSTCQYPMN-UHFFFAOYSA-N
XLogP2.16
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 52.16
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-(1-methoxycyclobutyl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(1-methoxycyclobutyl)-1H-pyrimidine-6-thione (CID 106476449) is 2-(1-methoxycyclobutyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(1-methoxycyclobutyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(1-methoxycyclobutyl)-1H-pyrimidine-6-thione is COC1(c2nccc(=S)[nH]2)CCC1.
What is the InChIKey of 2-(1-methoxycyclobutyl)-1H-pyrimidine-6-thione?
The InChIKey is HCOKSHSTCQYPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-12-9(4-2-5-9)8-10-6-3-7(13)11-8/h3,6H,2,4-5H2,1H3,(H,10,11,13).
What are the key properties of 2-(1-methoxycyclobutyl)-1H-pyrimidine-6-thione?
2-(1-methoxycyclobutyl)-1H-pyrimidine-6-thione has a molecular weight of 196.28 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxycyclobutyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).