4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one

C9H11N3OS — CID 136842334

IUPAC4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESC#CCSCCNc1cc(=O)[nH]cn1
InChIInChI=1S/C9H11N3OS/c1-2-4-14-5-3-10-8-6-9(13)12-7-11-8/h1,6-7H,3-5H2,(H2,10,11,12,13)
InChIKeyZHSLAFPQVNNWBV-UHFFFAOYSA-N
MW209.27 g/mol
LogP0.55
Rot. Bonds5

About 4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one

4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one (PubChem CID 136842334) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
PubChem CID136842334
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESC#CCSCCNc1cc(=O)[nH]cn1
InChIInChI=1S/C9H11N3OS/c1-2-4-14-5-3-10-8-6-9(13)12-7-11-8/h1,6-7H,3-5H2,(H2,10,11,12,13)
InChIKeyZHSLAFPQVNNWBV-UHFFFAOYSA-N
XLogP0.55
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842345
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-prop-2-ynylacetamide
CID 135981384
4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726596
4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one
CID 136750488
5-iodo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842320
4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842323
2-methyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842325
5-amino-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842327
5-chloro-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842329
5-iodo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842331
5-bromo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842332
2-ethyl-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842335

Frequently Asked Questions

What is the IUPAC name of 4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one (CID 136842334) is 4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one is C#CCSCCNc1cc(=O)[nH]cn1.
What is the InChIKey of 4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
The InChIKey is ZHSLAFPQVNNWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-2-4-14-5-3-10-8-6-9(13)12-7-11-8/h1,6-7H,3-5H2,(H2,10,11,12,13).
What are the key properties of 4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one?
4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one has a molecular weight of 209.27 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136842334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).