6-(3-hydroxypropylamino)-2-methyl-1H-pyrimidine-4-thione

C8H13N3OS — CID 82457188

IUPAC6-(3-hydroxypropylamino)-2-methyl-1H-pyrimidine-4-thione
SMILESCc1nc(=S)cc(NCCCO)[nH]1
InChIInChI=1S/C8H13N3OS/c1-6-10-7(5-8(13)11-6)9-3-2-4-12/h5,12H,2-4H2,1H3,(H2,9,10,11,13)
InChIKeyXDPNBXGYXKWMKU-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.24
Rot. Bonds4

About 6-(3-hydroxypropylamino)-2-methyl-1H-pyrimidine-4-thione

6-(3-hydroxypropylamino)-2-methyl-1H-pyrimidine-4-thione (PubChem CID 82457188) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 6-(3-hydroxypropylamino)-2-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(3-hydroxypropylamino)-2-methyl-1H-pyrimidine-4-thione
PubChem CID82457188
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name6-(3-hydroxypropylamino)-2-methyl-1H-pyrimidine-4-thione
SMILESCc1nc(=S)cc(NCCCO)[nH]1
InChIInChI=1S/C8H13N3OS/c1-6-10-7(5-8(13)11-6)9-3-2-4-12/h5,12H,2-4H2,1H3,(H2,9,10,11,13)
InChIKeyXDPNBXGYXKWMKU-UHFFFAOYSA-N
XLogP1.24
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxypropylamino)-2-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(3-hydroxypropylamino)-2-methyl-1H-pyrimidine-4-thione (CID 82457188) is 6-(3-hydroxypropylamino)-2-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(3-hydroxypropylamino)-2-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(3-hydroxypropylamino)-2-methyl-1H-pyrimidine-4-thione is Cc1nc(=S)cc(NCCCO)[nH]1.
What is the InChIKey of 6-(3-hydroxypropylamino)-2-methyl-1H-pyrimidine-4-thione?
The InChIKey is XDPNBXGYXKWMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-6-10-7(5-8(13)11-6)9-3-2-4-12/h5,12H,2-4H2,1H3,(H2,9,10,11,13).
What are the key properties of 6-(3-hydroxypropylamino)-2-methyl-1H-pyrimidine-4-thione?
6-(3-hydroxypropylamino)-2-methyl-1H-pyrimidine-4-thione has a molecular weight of 199.28 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxypropylamino)-2-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).