1-[(5-fluoro-2-methylphenyl)methyl]-3-(2-phenylethyl)thiourea

C17H19FN2S — CID 3748869

IUPAC1-[(5-fluoro-2-methylphenyl)methyl]-3-(2-phenylethyl)thiourea
SMILESCc1ccc(F)cc1CNC(=S)NCCc1ccccc1
InChIInChI=1S/C17H19FN2S/c1-13-7-8-16(18)11-15(13)12-20-17(21)19-10-9-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H2,19,20,21)
InChIKeyKWEJCUNBJMMGSM-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.34
Rot. Bonds5

About 1-[(5-fluoro-2-methylphenyl)methyl]-3-(2-phenylethyl)thiourea

1-[(5-fluoro-2-methylphenyl)methyl]-3-(2-phenylethyl)thiourea (PubChem CID 3748869) has the molecular formula C17H19FN2S and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[(5-fluoro-2-methylphenyl)methyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(5-fluoro-2-methylphenyl)methyl]-3-(2-phenylethyl)thiourea
PubChem CID3748869
Molecular FormulaC17H19FN2S
Molecular Weight302.42 g/mol
Exact Mass302.13
IUPAC Name1-[(5-fluoro-2-methylphenyl)methyl]-3-(2-phenylethyl)thiourea
SMILESCc1ccc(F)cc1CNC(=S)NCCc1ccccc1
InChIInChI=1S/C17H19FN2S/c1-13-7-8-16(18)11-15(13)12-20-17(21)19-10-9-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H2,19,20,21)
InChIKeyKWEJCUNBJMMGSM-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
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

N-[(5-fluoro-2-methylphenyl)methylcarbamothioyl]furan-2-carboxamide
CID 3535012
1-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 3799200
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-fluoro-2-methylphenyl)methyl]thiourea
CID 23940152
1-(2-chloro-4-fluorophenyl)-3-(2-phenylethyl)thiourea
CID 8669067
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111780718
1-[(4-methylsulfanylphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 3783893
1-[(4-fluorophenyl)methyl]-3-(4-phenylbutyl)thiourea
CID 17283317
2-(5-fluoro-2-methoxyphenyl)-N-(2-phenylethyl)acetamide
CID 110767149
(2S)-2-[(5-fluoro-2-methylphenyl)methylamino]-3-phenylpropan-1-ol
CID 102610067
1-[2-(2-fluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]thiourea
CID 59906680
1-(2-hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
1-[2-(4-fluorophenyl)ethyl]-3-propylthiourea
CID 19649747

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-methylphenyl)methyl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[(5-fluoro-2-methylphenyl)methyl]-3-(2-phenylethyl)thiourea (CID 3748869) is 1-[(5-fluoro-2-methylphenyl)methyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[(5-fluoro-2-methylphenyl)methyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[(5-fluoro-2-methylphenyl)methyl]-3-(2-phenylethyl)thiourea is Cc1ccc(F)cc1CNC(=S)NCCc1ccccc1.
What is the InChIKey of 1-[(5-fluoro-2-methylphenyl)methyl]-3-(2-phenylethyl)thiourea?
The InChIKey is KWEJCUNBJMMGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2S/c1-13-7-8-16(18)11-15(13)12-20-17(21)19-10-9-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H2,19,20,21).
What are the key properties of 1-[(5-fluoro-2-methylphenyl)methyl]-3-(2-phenylethyl)thiourea?
1-[(5-fluoro-2-methylphenyl)methyl]-3-(2-phenylethyl)thiourea has a molecular weight of 302.42 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-methylphenyl)methyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 3748869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).