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

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

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Related Compounds

2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]thiophene-3-carboxylic acid
CID 112662438
5-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]benzoic acid
CID 115986547
(2S)-N'-(5-fluoro-2-pyridinyl)-2-methylbutanehydrazide
CID 137354634
N-(5-fluoro-2-pyridinyl)-1-methylsulfanylcyclopropane-1-carboxamide
CID 126770682
6-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridine-3-carboxamide
CID 112551556
1-methyl-1-[(2R)-1-methylsulfanylbutan-2-yl]-3-(quinolin-4-ylmethyl)urea
CID 97109220
3-(5-fluoro-2-pyridinyl)-1-methyl-1-(1-methylpyrrolidin-3-yl)urea
CID 154764943
3-(5-fluoro-2-pyridinyl)-1-methyl-1-[(3R)-oxolan-3-yl]urea
CID 99597516
6-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]pyridine-3-carboxylic acid
CID 112663249
3-chloro-6-hydrazinyl-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridine-2-carboxamide
CID 112664408
2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
CID 112662742
3-amino-N-(5-fluoro-2-pyridinyl)-2-methylbutanamide;dihydrochloride
CID 120502701

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).