1-(2,6-difluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea

C19H22F2N2S — CID 100714050

IUPAC1-(2,6-difluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
SMILESC[C@H](CC(C)(C)c1ccccc1)NC(=S)Nc1c(F)cccc1F
InChIInChI=1S/C19H22F2N2S/c1-13(12-19(2,3)14-8-5-4-6-9-14)22-18(24)23-17-15(20)10-7-11-16(17)21/h4-11,13H,12H2,1-3H3,(H2,22,23,24)/t13-/m1/s1
InChIKeyOBMXGJFBTUCAKY-CYBMUJFWSA-N
MW348.46 g/mol
LogP5.01
Rot. Bonds5

About 1-(2,6-difluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea

1-(2,6-difluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea (PubChem CID 100714050) has the molecular formula C19H22F2N2S and a molecular weight of 348.46 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
PubChem CID100714050
Molecular FormulaC19H22F2N2S
Molecular Weight348.46 g/mol
Exact Mass348.15
IUPAC Name1-(2,6-difluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
SMILESC[C@H](CC(C)(C)c1ccccc1)NC(=S)Nc1c(F)cccc1F
InChIInChI=1S/C19H22F2N2S/c1-13(12-19(2,3)14-8-5-4-6-9-14)22-18(24)23-17-15(20)10-7-11-16(17)21/h4-11,13H,12H2,1-3H3,(H2,22,23,24)/t13-/m1/s1
InChIKeyOBMXGJFBTUCAKY-CYBMUJFWSA-N
XLogP5.01
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.46
LogP ≤ 55.01
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-(3-fluorophenyl)-3-[(2S)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100713865
1-(3-fluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100713872
1-(4-methylphenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100713378
1-(3-methylphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154885
1-(3-chlorophenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154893
1-[(2S)-4-methyl-4-phenylpentan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100714585
1-(2,6-difluorophenyl)-3-[(2S)-pentan-2-yl]thiourea
CID 100609838
1-(3-ethoxyphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154922
methyl 3-[[(2R)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate
CID 100714162
1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(2,6-difluorophenyl)thiourea
CID 100619207
1-[3-(4-tert-butylbenzoyl)phenyl]-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154929
1-(3-methoxy-2-pyridinyl)-3-[(2S)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100714699

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea (CID 100714050) is 1-(2,6-difluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea is C[C@H](CC(C)(C)c1ccccc1)NC(=S)Nc1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea?
The InChIKey is OBMXGJFBTUCAKY-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22F2N2S/c1-13(12-19(2,3)14-8-5-4-6-9-14)22-18(24)23-17-15(20)10-7-11-16(17)21/h4-11,13H,12H2,1-3H3,(H2,22,23,24)/t13-/m1/s1.
What are the key properties of 1-(2,6-difluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea?
1-(2,6-difluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea has a molecular weight of 348.46 g/mol, XLogP of 5.01, 5 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-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea is sourced from PubChem (CID 100714050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).