[(1R,2R)-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropan-2-yl] N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidothioate

C12H15FN4OS — CID 126592600

IUPAC[(1R,2R)-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropan-2-yl] N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidothioate
SMILESC=N/C(=N\C=C/C)S[C@H](C)[C@H](O)c1ncc(F)cn1
InChIInChI=1S/C12H15FN4OS/c1-4-5-15-12(14-3)19-8(2)10(18)11-16-6-9(13)7-17-11/h4-8,10,18H,3H2,1-2H3/b5-4-,15-12+/t8-,10+/m1/s1
InChIKeySWSWABBLYHVPIR-DYJQRZDWSA-N
MW282.34 g/mol
LogP2.36
Rot. Bonds4

About [(1R,2R)-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropan-2-yl] N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidothioate

[(1R,2R)-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropan-2-yl] N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidothioate (PubChem CID 126592600) has the molecular formula C12H15FN4OS and a molecular weight of 282.34 g/mol. Its IUPAC name is [(1R,2R)-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropan-2-yl] N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidothioate.

Molecular Properties

Compound Name[(1R,2R)-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropan-2-yl] N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidothioate
PubChem CID126592600
Molecular FormulaC12H15FN4OS
Molecular Weight282.34 g/mol
Exact Mass282.10
IUPAC Name[(1R,2R)-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropan-2-yl] N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidothioate
SMILESC=N/C(=N\C=C/C)S[C@H](C)[C@H](O)c1ncc(F)cn1
InChIInChI=1S/C12H15FN4OS/c1-4-5-15-12(14-3)19-8(2)10(18)11-16-6-9(13)7-17-11/h4-8,10,18H,3H2,1-2H3/b5-4-,15-12+/t8-,10+/m1/s1
InChIKeySWSWABBLYHVPIR-DYJQRZDWSA-N
XLogP2.36
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropan-2-yl] N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidothioate?
The IUPAC name of [(1R,2R)-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropan-2-yl] N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidothioate (CID 126592600) is [(1R,2R)-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropan-2-yl] N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidothioate.
What is the SMILES notation for [(1R,2R)-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropan-2-yl] N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidothioate?
The canonical SMILES for [(1R,2R)-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropan-2-yl] N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidothioate is C=N/C(=N\C=C/C)S[C@H](C)[C@H](O)c1ncc(F)cn1.
What is the InChIKey of [(1R,2R)-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropan-2-yl] N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidothioate?
The InChIKey is SWSWABBLYHVPIR-DYJQRZDWSA-N. The full InChI is InChI=1S/C12H15FN4OS/c1-4-5-15-12(14-3)19-8(2)10(18)11-16-6-9(13)7-17-11/h4-8,10,18H,3H2,1-2H3/b5-4-,15-12+/t8-,10+/m1/s1.
What are the key properties of [(1R,2R)-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropan-2-yl] N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidothioate?
[(1R,2R)-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropan-2-yl] N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidothioate has a molecular weight of 282.34 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropan-2-yl] N-methylidene-N'-[(Z)-prop-1-enyl]carbamimidothioate is sourced from PubChem (CID 126592600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).