1-(3-fluoro-4-pyridinyl)-3-[(1S,3R)-3-methylsulfanylcyclohexyl]urea

C13H18FN3OS — CID 99854851

IUPAC1-(3-fluoro-4-pyridinyl)-3-[(1S,3R)-3-methylsulfanylcyclohexyl]urea
SMILESCS[C@@H]1CCC[C@H](NC(=O)Nc2ccncc2F)C1
InChIInChI=1S/C13H18FN3OS/c1-19-10-4-2-3-9(7-10)16-13(18)17-12-5-6-15-8-11(12)14/h5-6,8-10H,2-4,7H2,1H3,(H2,15,16,17,18)/t9-,10+/m0/s1
InChIKeyMHPNBJFPDVGJEU-VHSXEESVSA-N
MW283.37 g/mol
LogP3.02
Rot. Bonds3

About 1-(3-fluoro-4-pyridinyl)-3-[(1S,3R)-3-methylsulfanylcyclohexyl]urea

1-(3-fluoro-4-pyridinyl)-3-[(1S,3R)-3-methylsulfanylcyclohexyl]urea (PubChem CID 99854851) has the molecular formula C13H18FN3OS and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-(3-fluoro-4-pyridinyl)-3-[(1S,3R)-3-methylsulfanylcyclohexyl]urea.

Molecular Properties

Compound Name1-(3-fluoro-4-pyridinyl)-3-[(1S,3R)-3-methylsulfanylcyclohexyl]urea
PubChem CID99854851
Molecular FormulaC13H18FN3OS
Molecular Weight283.37 g/mol
Exact Mass283.12
IUPAC Name1-(3-fluoro-4-pyridinyl)-3-[(1S,3R)-3-methylsulfanylcyclohexyl]urea
SMILESCS[C@@H]1CCC[C@H](NC(=O)Nc2ccncc2F)C1
InChIInChI=1S/C13H18FN3OS/c1-19-10-4-2-3-9(7-10)16-13(18)17-12-5-6-15-8-11(12)14/h5-6,8-10H,2-4,7H2,1H3,(H2,15,16,17,18)/t9-,10+/m0/s1
InChIKeyMHPNBJFPDVGJEU-VHSXEESVSA-N
XLogP3.02
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-pyridinyl)-3-[(1S,3R)-3-methylsulfanylcyclohexyl]urea?
The IUPAC name of 1-(3-fluoro-4-pyridinyl)-3-[(1S,3R)-3-methylsulfanylcyclohexyl]urea (CID 99854851) is 1-(3-fluoro-4-pyridinyl)-3-[(1S,3R)-3-methylsulfanylcyclohexyl]urea.
What is the SMILES notation for 1-(3-fluoro-4-pyridinyl)-3-[(1S,3R)-3-methylsulfanylcyclohexyl]urea?
The canonical SMILES for 1-(3-fluoro-4-pyridinyl)-3-[(1S,3R)-3-methylsulfanylcyclohexyl]urea is CS[C@@H]1CCC[C@H](NC(=O)Nc2ccncc2F)C1.
What is the InChIKey of 1-(3-fluoro-4-pyridinyl)-3-[(1S,3R)-3-methylsulfanylcyclohexyl]urea?
The InChIKey is MHPNBJFPDVGJEU-VHSXEESVSA-N. The full InChI is InChI=1S/C13H18FN3OS/c1-19-10-4-2-3-9(7-10)16-13(18)17-12-5-6-15-8-11(12)14/h5-6,8-10H,2-4,7H2,1H3,(H2,15,16,17,18)/t9-,10+/m0/s1.
What are the key properties of 1-(3-fluoro-4-pyridinyl)-3-[(1S,3R)-3-methylsulfanylcyclohexyl]urea?
1-(3-fluoro-4-pyridinyl)-3-[(1S,3R)-3-methylsulfanylcyclohexyl]urea has a molecular weight of 283.37 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-pyridinyl)-3-[(1S,3R)-3-methylsulfanylcyclohexyl]urea is sourced from PubChem (CID 99854851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).