1-(2-fluorophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea

C17H19FN2S — CID 8668898

IUPAC1-(2-fluorophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
SMILESC[C@@H](CCc1ccccc1)NC(=S)Nc1ccccc1F
InChIInChI=1S/C17H19FN2S/c1-13(11-12-14-7-3-2-4-8-14)19-17(21)20-16-10-6-5-9-15(16)18/h2-10,13H,11-12H2,1H3,(H2,19,20,21)/t13-/m0/s1
InChIKeyBMLUCPACRWEAIM-ZDUSSCGKSA-N
MW302.42 g/mol
LogP4.13
Rot. Bonds5

About 1-(2-fluorophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea

1-(2-fluorophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea (PubChem CID 8668898) has the molecular formula C17H19FN2S and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
PubChem CID8668898
Molecular FormulaC17H19FN2S
Molecular Weight302.42 g/mol
Exact Mass302.13
IUPAC Name1-(2-fluorophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
SMILESC[C@@H](CCc1ccccc1)NC(=S)Nc1ccccc1F
InChIInChI=1S/C17H19FN2S/c1-13(11-12-14-7-3-2-4-8-14)19-17(21)20-16-10-6-5-9-15(16)18/h2-10,13H,11-12H2,1H3,(H2,19,20,21)/t13-/m0/s1
InChIKeyBMLUCPACRWEAIM-ZDUSSCGKSA-N
XLogP4.13
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.13
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-(4-bromo-2-fluorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 100662341
1-(2-fluorophenyl)-3-heptan-2-ylthiourea
CID 19650921
1-(2,4-dichlorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 2454898
1-(2-fluorophenyl)-3-(2-phenylethyl)thiourea
CID 2298907
1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651830
1-(2-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 92693799
1-[1-(4-ethylphenyl)ethyl]-3-(2-fluorophenyl)thiourea
CID 19675054
1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651816
(2S)-2-[(R)-benzylsulfinyl]-N-(2-fluorophenyl)propanamide
CID 95169350
(2R)-2-[(R)-benzylsulfinyl]-N-(2-fluorophenyl)propanamide
CID 95169351
1-(6-methyl-2-pyridinyl)-3-(4-phenylbutan-2-yl)thiourea
CID 133215865
1-cyclopropyl-3-(4-phenylbutan-2-yl)thiourea
CID 19651854

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea (CID 8668898) is 1-(2-fluorophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea is C[C@@H](CCc1ccccc1)NC(=S)Nc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea?
The InChIKey is BMLUCPACRWEAIM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19FN2S/c1-13(11-12-14-7-3-2-4-8-14)19-17(21)20-16-10-6-5-9-15(16)18/h2-10,13H,11-12H2,1H3,(H2,19,20,21)/t13-/m0/s1.
What are the key properties of 1-(2-fluorophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea?
1-(2-fluorophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea has a molecular weight of 302.42 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea is sourced from PubChem (CID 8668898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).