3-(5-fluoro-2-pyridinyl)-1-methyl-1-[(2S)-1-methylsulfanylbutan-2-yl]urea

C12H18FN3OS — CID 99600049

IUPAC3-(5-fluoro-2-pyridinyl)-1-methyl-1-[(2S)-1-methylsulfanylbutan-2-yl]urea
SMILESCC[C@@H](CSC)N(C)C(=O)Nc1ccc(F)cn1
InChIInChI=1S/C12H18FN3OS/c1-4-10(8-18-3)16(2)12(17)15-11-6-5-9(13)7-14-11/h5-7,10H,4,8H2,1-3H3,(H,14,15,17)/t10-/m0/s1
InChIKeyPUHHPFAMBDDBEV-JTQLQIEISA-N
MW271.36 g/mol
LogP2.83
Rot. Bonds5

About 3-(5-fluoro-2-pyridinyl)-1-methyl-1-[(2S)-1-methylsulfanylbutan-2-yl]urea

3-(5-fluoro-2-pyridinyl)-1-methyl-1-[(2S)-1-methylsulfanylbutan-2-yl]urea (PubChem CID 99600049) has the molecular formula C12H18FN3OS and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(5-fluoro-2-pyridinyl)-1-methyl-1-[(2S)-1-methylsulfanylbutan-2-yl]urea.

Molecular Properties

Compound Name3-(5-fluoro-2-pyridinyl)-1-methyl-1-[(2S)-1-methylsulfanylbutan-2-yl]urea
PubChem CID99600049
Molecular FormulaC12H18FN3OS
Molecular Weight271.36 g/mol
Exact Mass271.12
IUPAC Name3-(5-fluoro-2-pyridinyl)-1-methyl-1-[(2S)-1-methylsulfanylbutan-2-yl]urea
SMILESCC[C@@H](CSC)N(C)C(=O)Nc1ccc(F)cn1
InChIInChI=1S/C12H18FN3OS/c1-4-10(8-18-3)16(2)12(17)15-11-6-5-9(13)7-14-11/h5-7,10H,4,8H2,1-3H3,(H,14,15,17)/t10-/m0/s1
InChIKeyPUHHPFAMBDDBEV-JTQLQIEISA-N
XLogP2.83
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-pyridinyl)-1-methyl-1-[(2S)-1-methylsulfanylbutan-2-yl]urea?
The IUPAC name of 3-(5-fluoro-2-pyridinyl)-1-methyl-1-[(2S)-1-methylsulfanylbutan-2-yl]urea (CID 99600049) is 3-(5-fluoro-2-pyridinyl)-1-methyl-1-[(2S)-1-methylsulfanylbutan-2-yl]urea.
What is the SMILES notation for 3-(5-fluoro-2-pyridinyl)-1-methyl-1-[(2S)-1-methylsulfanylbutan-2-yl]urea?
The canonical SMILES for 3-(5-fluoro-2-pyridinyl)-1-methyl-1-[(2S)-1-methylsulfanylbutan-2-yl]urea is CC[C@@H](CSC)N(C)C(=O)Nc1ccc(F)cn1.
What is the InChIKey of 3-(5-fluoro-2-pyridinyl)-1-methyl-1-[(2S)-1-methylsulfanylbutan-2-yl]urea?
The InChIKey is PUHHPFAMBDDBEV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18FN3OS/c1-4-10(8-18-3)16(2)12(17)15-11-6-5-9(13)7-14-11/h5-7,10H,4,8H2,1-3H3,(H,14,15,17)/t10-/m0/s1.
What are the key properties of 3-(5-fluoro-2-pyridinyl)-1-methyl-1-[(2S)-1-methylsulfanylbutan-2-yl]urea?
3-(5-fluoro-2-pyridinyl)-1-methyl-1-[(2S)-1-methylsulfanylbutan-2-yl]urea has a molecular weight of 271.36 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-pyridinyl)-1-methyl-1-[(2S)-1-methylsulfanylbutan-2-yl]urea is sourced from PubChem (CID 99600049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).