6-butyl-1H-pyrimidine-4-thione

C8H12N2S — CID 106659496

IUPAC6-butyl-1H-pyrimidine-4-thione
SMILESCCCCc1cc(=S)nc[nH]1
InChIInChI=1S/C8H12N2S/c1-2-3-4-7-5-8(11)10-6-9-7/h5-6H,2-4H2,1H3,(H,9,10,11)
InChIKeyDJCAMPKEIUFWTK-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.48
Rot. Bonds3

About 6-butyl-1H-pyrimidine-4-thione

6-butyl-1H-pyrimidine-4-thione (PubChem CID 106659496) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is 6-butyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-butyl-1H-pyrimidine-4-thione
PubChem CID106659496
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC Name6-butyl-1H-pyrimidine-4-thione
SMILESCCCCc1cc(=S)nc[nH]1
InChIInChI=1S/C8H12N2S/c1-2-3-4-7-5-8(11)10-6-9-7/h5-6H,2-4H2,1H3,(H,9,10,11)
InChIKeyDJCAMPKEIUFWTK-UHFFFAOYSA-N
XLogP2.48
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-Butyl-5-fluoro-3,4-dihydropyrimidine-4-thione
CID 168016968
6-Propylpyrimidine-4-thiol
CID 52004866
6-ethyl-1H-pyrimidine-4-thione
CID 61236035
6-(Propan-2-yl)pyrimidine-4-thiol
CID 61240348
N-[5-butyl-3,6-bis(sulfanylidene)cyclohexa-1,4-dien-1-yl]-N'-methylmethanimidamide
CID 88843779
6-cyclopropyl-1H-pyrimidine-4-thione
CID 106478449
N-(cyclopenten-1-yl)-N'-methylmethanimidamide
CID 144144796
6-prop-2-enyl-1H-pyrimidine-4-thione
CID 144798521
N-[3-(aminomethylideneamino)cyclohexen-1-yl]ethanethioamide
CID 163527875
6-Heptyl-1,4-dihydropyrimidine
CID 166663011
2-(dimethylamino)-6-propyl-1H-pyrimidine-4-thione
CID 106475070
6-tert-butyl-1H-pyrimidine-4-thione
CID 106475912

Frequently Asked Questions

What is the IUPAC name of 6-butyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-butyl-1H-pyrimidine-4-thione (CID 106659496) is 6-butyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-butyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-butyl-1H-pyrimidine-4-thione is CCCCc1cc(=S)nc[nH]1.
What is the InChIKey of 6-butyl-1H-pyrimidine-4-thione?
The InChIKey is DJCAMPKEIUFWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S/c1-2-3-4-7-5-8(11)10-6-9-7/h5-6H,2-4H2,1H3,(H,9,10,11).
What are the key properties of 6-butyl-1H-pyrimidine-4-thione?
6-butyl-1H-pyrimidine-4-thione has a molecular weight of 168.26 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106659496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).