1-(2,6-difluorophenyl)-3-[(2S)-pentan-2-yl]thiourea

C12H16F2N2S — CID 100609838

IUPAC1-(2,6-difluorophenyl)-3-[(2S)-pentan-2-yl]thiourea
SMILESCCC[C@H](C)NC(=S)Nc1c(F)cccc1F
InChIInChI=1S/C12H16F2N2S/c1-3-5-8(2)15-12(17)16-11-9(13)6-4-7-10(11)14/h4,6-8H,3,5H2,1-2H3,(H2,15,16,17)/t8-/m0/s1
InChIKeyUHTXBHKGBMGOFS-QMMMGPOBSA-N
MW258.34 g/mol
LogP3.44
Rot. Bonds4

About 1-(2,6-difluorophenyl)-3-[(2S)-pentan-2-yl]thiourea

1-(2,6-difluorophenyl)-3-[(2S)-pentan-2-yl]thiourea (PubChem CID 100609838) has the molecular formula C12H16F2N2S and a molecular weight of 258.34 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[(2S)-pentan-2-yl]thiourea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[(2S)-pentan-2-yl]thiourea
PubChem CID100609838
Molecular FormulaC12H16F2N2S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name1-(2,6-difluorophenyl)-3-[(2S)-pentan-2-yl]thiourea
SMILESCCC[C@H](C)NC(=S)Nc1c(F)cccc1F
InChIInChI=1S/C12H16F2N2S/c1-3-5-8(2)15-12(17)16-11-9(13)6-4-7-10(11)14/h4,6-8H,3,5H2,1-2H3,(H2,15,16,17)/t8-/m0/s1
InChIKeyUHTXBHKGBMGOFS-QMMMGPOBSA-N
XLogP3.44
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-difluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100714050
1-(2,6-difluorophenyl)-3-ethylthiourea
CID 2368797
1-(2-fluorophenyl)-3-heptan-2-ylthiourea
CID 19650921
1-(2,3-dichlorophenyl)-3-pentan-2-ylthiourea
CID 19652308
1-(2,6-difluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218125
1-(3-chloro-2-methylphenyl)-3-[(2R)-pentan-2-yl]thiourea
CID 8618280
1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea
CID 100647850
1-pentan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19652324
1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(2,6-difluorophenyl)thiourea
CID 100619207
3-fluoro-2-(methylamino)-N-pentan-2-ylbenzamide
CID 55101629
1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)propyl]thiourea
CID 100732775
1-(2,6-difluorophenyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea
CID 127071372

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[(2S)-pentan-2-yl]thiourea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[(2S)-pentan-2-yl]thiourea (CID 100609838) is 1-(2,6-difluorophenyl)-3-[(2S)-pentan-2-yl]thiourea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[(2S)-pentan-2-yl]thiourea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[(2S)-pentan-2-yl]thiourea is CCC[C@H](C)NC(=S)Nc1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[(2S)-pentan-2-yl]thiourea?
The InChIKey is UHTXBHKGBMGOFS-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16F2N2S/c1-3-5-8(2)15-12(17)16-11-9(13)6-4-7-10(11)14/h4,6-8H,3,5H2,1-2H3,(H2,15,16,17)/t8-/m0/s1.
What are the key properties of 1-(2,6-difluorophenyl)-3-[(2S)-pentan-2-yl]thiourea?
1-(2,6-difluorophenyl)-3-[(2S)-pentan-2-yl]thiourea has a molecular weight of 258.34 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[(2S)-pentan-2-yl]thiourea is sourced from PubChem (CID 100609838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).