3-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)-1-methyl-1-(methylamino)thiourea

C13H17FN4OS — CID 22713121

IUPAC3-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)-1-methyl-1-(methylamino)thiourea
SMILESCNN(C)C(=S)Nc1cc(OC(C)C)c(C#N)cc1F
InChIInChI=1S/C13H17FN4OS/c1-8(2)19-12-6-11(10(14)5-9(12)7-15)17-13(20)18(4)16-3/h5-6,8,16H,1-4H3,(H,17,20)
InChIKeyAUVBWPDONKKIBN-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.25
Rot. Bonds4

About 3-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)-1-methyl-1-(methylamino)thiourea

3-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)-1-methyl-1-(methylamino)thiourea (PubChem CID 22713121) has the molecular formula C13H17FN4OS and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)-1-methyl-1-(methylamino)thiourea.

Molecular Properties

Compound Name3-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)-1-methyl-1-(methylamino)thiourea
PubChem CID22713121
Molecular FormulaC13H17FN4OS
Molecular Weight296.37 g/mol
Exact Mass296.11
IUPAC Name3-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)-1-methyl-1-(methylamino)thiourea
SMILESCNN(C)C(=S)Nc1cc(OC(C)C)c(C#N)cc1F
InChIInChI=1S/C13H17FN4OS/c1-8(2)19-12-6-11(10(14)5-9(12)7-15)17-13(20)18(4)16-3/h5-6,8,16H,1-4H3,(H,17,20)
InChIKeyAUVBWPDONKKIBN-UHFFFAOYSA-N
XLogP2.25
TPSA60.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)-1-methyl-1-(methylamino)thiourea?
The IUPAC name of 3-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)-1-methyl-1-(methylamino)thiourea (CID 22713121) is 3-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)-1-methyl-1-(methylamino)thiourea.
What is the SMILES notation for 3-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)-1-methyl-1-(methylamino)thiourea?
The canonical SMILES for 3-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)-1-methyl-1-(methylamino)thiourea is CNN(C)C(=S)Nc1cc(OC(C)C)c(C#N)cc1F.
What is the InChIKey of 3-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)-1-methyl-1-(methylamino)thiourea?
The InChIKey is AUVBWPDONKKIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4OS/c1-8(2)19-12-6-11(10(14)5-9(12)7-15)17-13(20)18(4)16-3/h5-6,8,16H,1-4H3,(H,17,20).
What are the key properties of 3-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)-1-methyl-1-(methylamino)thiourea?
3-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)-1-methyl-1-(methylamino)thiourea has a molecular weight of 296.37 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)-1-methyl-1-(methylamino)thiourea is sourced from PubChem (CID 22713121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).