1-(2-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea

C18H21FN2S — CID 92693799

IUPAC1-(2-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
SMILESCC(C)C[C@H](NC(=S)Nc1ccccc1F)c1ccccc1
InChIInChI=1S/C18H21FN2S/c1-13(2)12-17(14-8-4-3-5-9-14)21-18(22)20-16-11-7-6-10-15(16)19/h3-11,13,17H,12H2,1-2H3,(H2,20,21,22)/t17-/m0/s1
InChIKeyXAPCWOWEPFFOQF-KRWDZBQOSA-N
MW316.45 g/mol
LogP4.90
Rot. Bonds5

About 1-(2-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea

1-(2-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea (PubChem CID 92693799) has the molecular formula C18H21FN2S and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
PubChem CID92693799
Molecular FormulaC18H21FN2S
Molecular Weight316.45 g/mol
Exact Mass316.14
IUPAC Name1-(2-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
SMILESCC(C)C[C@H](NC(=S)Nc1ccccc1F)c1ccccc1
InChIInChI=1S/C18H21FN2S/c1-13(2)12-17(14-8-4-3-5-9-14)21-18(22)20-16-11-7-6-10-15(16)19/h3-11,13,17H,12H2,1-2H3,(H2,20,21,22)/t17-/m0/s1
InChIKeyXAPCWOWEPFFOQF-KRWDZBQOSA-N
XLogP4.90
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.90
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-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea
CID 92679253
1-(4-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 9217668
1-(2-ethoxyphenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 100653732
2-fluoro-N-(3-methyl-1-phenylbutyl)aniline
CID 43095350
1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100654333
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea
CID 8676542
1-[1-(4-ethylphenyl)ethyl]-3-(2-fluorophenyl)thiourea
CID 19675054
1-(2-fluorophenyl)-3-[(1S)-2-morpholin-4-yl-1-phenylethyl]thiourea
CID 8564030
1-(2-fluorophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 8668898
1-[(1R)-3-methyl-1-phenylbutyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100653824
1-(2-fluorophenyl)-3-heptan-2-ylthiourea
CID 19650921
1-(2-fluorophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100726835

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea (CID 92693799) is 1-(2-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea is CC(C)C[C@H](NC(=S)Nc1ccccc1F)c1ccccc1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea?
The InChIKey is XAPCWOWEPFFOQF-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21FN2S/c1-13(2)12-17(14-8-4-3-5-9-14)21-18(22)20-16-11-7-6-10-15(16)19/h3-11,13,17H,12H2,1-2H3,(H2,20,21,22)/t17-/m0/s1.
What are the key properties of 1-(2-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea?
1-(2-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea has a molecular weight of 316.45 g/mol, XLogP of 4.90, 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-[(1S)-3-methyl-1-phenylbutyl]thiourea is sourced from PubChem (CID 92693799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).