2-[cyclopropyl(methoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione

C12H18N2OS — CID 106475360

IUPAC2-[cyclopropyl(methoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCOC(c1nc(=S)cc(C(C)C)[nH]1)C1CC1
InChIInChI=1S/C12H18N2OS/c1-7(2)9-6-10(16)14-12(13-9)11(15-3)8-4-5-8/h6-8,11H,4-5H2,1-3H3,(H,13,14,16)
InChIKeyBIPCBHWLEBEPMN-UHFFFAOYSA-N
MW238.36 g/mol
LogP3.36
Rot. Bonds4

About 2-[cyclopropyl(methoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione

2-[cyclopropyl(methoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475360) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 2-[cyclopropyl(methoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[cyclopropyl(methoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475360
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name2-[cyclopropyl(methoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCOC(c1nc(=S)cc(C(C)C)[nH]1)C1CC1
InChIInChI=1S/C12H18N2OS/c1-7(2)9-6-10(16)14-12(13-9)11(15-3)8-4-5-8/h6-8,11H,4-5H2,1-3H3,(H,13,14,16)
InChIKeyBIPCBHWLEBEPMN-UHFFFAOYSA-N
XLogP3.36
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 53.36
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-[cyclopropyl(methoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[cyclopropyl(methoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475360) is 2-[cyclopropyl(methoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[cyclopropyl(methoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[cyclopropyl(methoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione is COC(c1nc(=S)cc(C(C)C)[nH]1)C1CC1.
What is the InChIKey of 2-[cyclopropyl(methoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is BIPCBHWLEBEPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-7(2)9-6-10(16)14-12(13-9)11(15-3)8-4-5-8/h6-8,11H,4-5H2,1-3H3,(H,13,14,16).
What are the key properties of 2-[cyclopropyl(methoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione?
2-[cyclopropyl(methoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 238.36 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(methoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).