4-[(5-fluoropyrimidin-4-yl)-methylamino]butane-2-thione

C9H12FN3S — CID 89363953

IUPAC4-[(5-fluoropyrimidin-4-yl)-methylamino]butane-2-thione
SMILESCC(=S)CCN(C)c1ncncc1F
InChIInChI=1S/C9H12FN3S/c1-7(14)3-4-13(2)9-8(10)5-11-6-12-9/h5-6H,3-4H2,1-2H3
InChIKeyYYJWDOHFSADEDC-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.83
Rot. Bonds4

About 4-[(5-fluoropyrimidin-4-yl)-methylamino]butane-2-thione

4-[(5-fluoropyrimidin-4-yl)-methylamino]butane-2-thione (PubChem CID 89363953) has the molecular formula C9H12FN3S and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-[(5-fluoropyrimidin-4-yl)-methylamino]butane-2-thione.

Molecular Properties

Compound Name4-[(5-fluoropyrimidin-4-yl)-methylamino]butane-2-thione
PubChem CID89363953
Molecular FormulaC9H12FN3S
Molecular Weight213.28 g/mol
Exact Mass213.07
IUPAC Name4-[(5-fluoropyrimidin-4-yl)-methylamino]butane-2-thione
SMILESCC(=S)CCN(C)c1ncncc1F
InChIInChI=1S/C9H12FN3S/c1-7(14)3-4-13(2)9-8(10)5-11-6-12-9/h5-6H,3-4H2,1-2H3
InChIKeyYYJWDOHFSADEDC-UHFFFAOYSA-N
XLogP1.83
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoropyrimidin-4-yl)-methylamino]butane-2-thione?
The IUPAC name of 4-[(5-fluoropyrimidin-4-yl)-methylamino]butane-2-thione (CID 89363953) is 4-[(5-fluoropyrimidin-4-yl)-methylamino]butane-2-thione.
What is the SMILES notation for 4-[(5-fluoropyrimidin-4-yl)-methylamino]butane-2-thione?
The canonical SMILES for 4-[(5-fluoropyrimidin-4-yl)-methylamino]butane-2-thione is CC(=S)CCN(C)c1ncncc1F.
What is the InChIKey of 4-[(5-fluoropyrimidin-4-yl)-methylamino]butane-2-thione?
The InChIKey is YYJWDOHFSADEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3S/c1-7(14)3-4-13(2)9-8(10)5-11-6-12-9/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-[(5-fluoropyrimidin-4-yl)-methylamino]butane-2-thione?
4-[(5-fluoropyrimidin-4-yl)-methylamino]butane-2-thione has a molecular weight of 213.28 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoropyrimidin-4-yl)-methylamino]butane-2-thione is sourced from PubChem (CID 89363953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).