2-ethyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione

C9H15N3OS — CID 82457231

IUPAC2-ethyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)cc(NCC(C)O)[nH]1
InChIInChI=1S/C9H15N3OS/c1-3-7-11-8(4-9(14)12-7)10-5-6(2)13/h4,6,13H,3,5H2,1-2H3,(H2,10,11,12,14)
InChIKeyJMKHKLZCICCOHX-UHFFFAOYSA-N
MW213.31 g/mol
LogP1.49
Rot. Bonds4

About 2-ethyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione

2-ethyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione (PubChem CID 82457231) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 2-ethyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-ethyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione
PubChem CID82457231
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name2-ethyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)cc(NCC(C)O)[nH]1
InChIInChI=1S/C9H15N3OS/c1-3-7-11-8(4-9(14)12-7)10-5-6(2)13/h4,6,13H,3,5H2,1-2H3,(H2,10,11,12,14)
InChIKeyJMKHKLZCICCOHX-UHFFFAOYSA-N
XLogP1.49
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ethyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-ethyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione (CID 82457231) is 2-ethyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-ethyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-ethyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione is CCc1nc(=S)cc(NCC(C)O)[nH]1.
What is the InChIKey of 2-ethyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione?
The InChIKey is JMKHKLZCICCOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-3-7-11-8(4-9(14)12-7)10-5-6(2)13/h4,6,13H,3,5H2,1-2H3,(H2,10,11,12,14).
What are the key properties of 2-ethyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione?
2-ethyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione has a molecular weight of 213.31 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).