2-(1-ethoxy-2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione

C14H24N2OS — CID 106475403

IUPAC2-(1-ethoxy-2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCOC(c1nc(=S)cc(C(C)C)[nH]1)C(C)(C)C
InChIInChI=1S/C14H24N2OS/c1-7-17-12(14(4,5)6)13-15-10(9(2)3)8-11(18)16-13/h8-9,12H,7H2,1-6H3,(H,15,16,18)
InChIKeyDQNIRIMBXRVLFN-UHFFFAOYSA-N
MW268.43 g/mol
LogP4.39
Rot. Bonds4

About 2-(1-ethoxy-2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione

2-(1-ethoxy-2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475403) has the molecular formula C14H24N2OS and a molecular weight of 268.43 g/mol. Its IUPAC name is 2-(1-ethoxy-2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-ethoxy-2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475403
Molecular FormulaC14H24N2OS
Molecular Weight268.43 g/mol
Exact Mass268.16
IUPAC Name2-(1-ethoxy-2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCOC(c1nc(=S)cc(C(C)C)[nH]1)C(C)(C)C
InChIInChI=1S/C14H24N2OS/c1-7-17-12(14(4,5)6)13-15-10(9(2)3)8-11(18)16-13/h8-9,12H,7H2,1-6H3,(H,15,16,18)
InChIKeyDQNIRIMBXRVLFN-UHFFFAOYSA-N
XLogP4.39
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 54.39
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

6-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106481368
6-(2-methylpropyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106481408
2-(propoxymethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475074
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-ethoxyethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475129
2-(1-ethoxypropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475140
2-(1-methoxybutyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475143
2-(1-ethoxy-2,2-dimethylpropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475145
2-(3-ethoxypentan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475174
2-(2-ethoxypropan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475180

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxy-2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-ethoxy-2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475403) is 2-(1-ethoxy-2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-ethoxy-2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-ethoxy-2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione is CCOC(c1nc(=S)cc(C(C)C)[nH]1)C(C)(C)C.
What is the InChIKey of 2-(1-ethoxy-2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is DQNIRIMBXRVLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS/c1-7-17-12(14(4,5)6)13-15-10(9(2)3)8-11(18)16-13/h8-9,12H,7H2,1-6H3,(H,15,16,18).
What are the key properties of 2-(1-ethoxy-2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
2-(1-ethoxy-2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 268.43 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxy-2,2-dimethylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).