4-amino-1H-pyrimidin-6-one;propane-2-thiol

C7H13N3OS — CID 175434147

IUPAC4-amino-1H-pyrimidin-6-one;propane-2-thiol
SMILESCC(C)S.Nc1cc(=O)[nH]cn1
InChIInChI=1S/C4H5N3O.C3H8S/c5-3-1-4(8)7-2-6-3;1-3(2)4/h1-2H,(H3,5,6,7,8);3-4H,1-2H3
InChIKeyOUWNNDSHGGUMLC-UHFFFAOYSA-N
MW187.27 g/mol
LogP0.68
Rot. Bonds

About 4-amino-1H-pyrimidin-6-one;propane-2-thiol

4-amino-1H-pyrimidin-6-one;propane-2-thiol (PubChem CID 175434147) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is 4-amino-1H-pyrimidin-6-one;propane-2-thiol.

Molecular Properties

Compound Name4-amino-1H-pyrimidin-6-one;propane-2-thiol
PubChem CID175434147
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name4-amino-1H-pyrimidin-6-one;propane-2-thiol
SMILESCC(C)S.Nc1cc(=O)[nH]cn1
InChIInChI=1S/C4H5N3O.C3H8S/c5-3-1-4(8)7-2-6-3;1-3(2)4/h1-2H,(H3,5,6,7,8);3-4H,1-2H3
InChIKeyOUWNNDSHGGUMLC-UHFFFAOYSA-N
XLogP0.68
TPSA71.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1H-pyrimidin-6-one;propane-2-thiol?
The IUPAC name of 4-amino-1H-pyrimidin-6-one;propane-2-thiol (CID 175434147) is 4-amino-1H-pyrimidin-6-one;propane-2-thiol.
What is the SMILES notation for 4-amino-1H-pyrimidin-6-one;propane-2-thiol?
The canonical SMILES for 4-amino-1H-pyrimidin-6-one;propane-2-thiol is CC(C)S.Nc1cc(=O)[nH]cn1.
What is the InChIKey of 4-amino-1H-pyrimidin-6-one;propane-2-thiol?
The InChIKey is OUWNNDSHGGUMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O.C3H8S/c5-3-1-4(8)7-2-6-3;1-3(2)4/h1-2H,(H3,5,6,7,8);3-4H,1-2H3.
What are the key properties of 4-amino-1H-pyrimidin-6-one;propane-2-thiol?
4-amino-1H-pyrimidin-6-one;propane-2-thiol has a molecular weight of 187.27 g/mol, XLogP of 0.68, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1H-pyrimidin-6-one;propane-2-thiol is sourced from PubChem (CID 175434147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).