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

C12H18N2OS — CID 106475429

IUPAC2-(1-methoxycyclobutyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCOC1(c2nc(=S)cc(C(C)C)[nH]2)CCC1
InChIInChI=1S/C12H18N2OS/c1-8(2)9-7-10(16)14-11(13-9)12(15-3)5-4-6-12/h7-8H,4-6H2,1-3H3,(H,13,14,16)
InChIKeyCITSYSKRLQGPHQ-UHFFFAOYSA-N
MW238.36 g/mol
LogP3.29
Rot. Bonds3

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

2-(1-methoxycyclobutyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475429) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 2-(1-methoxycyclobutyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-methoxycyclobutyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475429
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name2-(1-methoxycyclobutyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCOC1(c2nc(=S)cc(C(C)C)[nH]2)CCC1
InChIInChI=1S/C12H18N2OS/c1-8(2)9-7-10(16)14-11(13-9)12(15-3)5-4-6-12/h7-8H,4-6H2,1-3H3,(H,13,14,16)
InChIKeyCITSYSKRLQGPHQ-UHFFFAOYSA-N
XLogP3.29
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 53.29
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-(1-methoxycyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475088
2-(2-ethoxybutan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475090
2-(3-methoxypentan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475091
2-[cyclopropyl(methoxy)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475104
2-(1-methoxybutyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475143
2-(3-ethoxypentan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475174
2-(1-methoxycyclobutyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475175
2-(2-ethoxypropan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475180
2-(2-methoxybutan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475181
2-(2-methoxypropan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475205
2-(1-methoxy-2-methylpropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475217
2-(1-ethoxycyclopentyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475218

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxycyclobutyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-methoxycyclobutyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475429) is 2-(1-methoxycyclobutyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-methoxycyclobutyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-methoxycyclobutyl)-6-propan-2-yl-1H-pyrimidine-4-thione is COC1(c2nc(=S)cc(C(C)C)[nH]2)CCC1.
What is the InChIKey of 2-(1-methoxycyclobutyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is CITSYSKRLQGPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-8(2)9-7-10(16)14-11(13-9)12(15-3)5-4-6-12/h7-8H,4-6H2,1-3H3,(H,13,14,16).
What are the key properties of 2-(1-methoxycyclobutyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
2-(1-methoxycyclobutyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 238.36 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxycyclobutyl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).