1-benzyl-3-(4-fluorophenyl)-1-(2-hydroxyethyl)thiourea

C16H17FN2OS — CID 2442668

IUPAC1-benzyl-3-(4-fluorophenyl)-1-(2-hydroxyethyl)thiourea
SMILESOCCN(Cc1ccccc1)C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C16H17FN2OS/c17-14-6-8-15(9-7-14)18-16(21)19(10-11-20)12-13-4-2-1-3-5-13/h1-9,20H,10-12H2,(H,18,21)
InChIKeyWYCOERJASVWQJF-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.02
Rot. Bonds5

About 1-benzyl-3-(4-fluorophenyl)-1-(2-hydroxyethyl)thiourea

1-benzyl-3-(4-fluorophenyl)-1-(2-hydroxyethyl)thiourea (PubChem CID 2442668) has the molecular formula C16H17FN2OS and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-benzyl-3-(4-fluorophenyl)-1-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(4-fluorophenyl)-1-(2-hydroxyethyl)thiourea
PubChem CID2442668
Molecular FormulaC16H17FN2OS
Molecular Weight304.39 g/mol
Exact Mass304.10
IUPAC Name1-benzyl-3-(4-fluorophenyl)-1-(2-hydroxyethyl)thiourea
SMILESOCCN(Cc1ccccc1)C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C16H17FN2OS/c17-14-6-8-15(9-7-14)18-16(21)19(10-11-20)12-13-4-2-1-3-5-13/h1-9,20H,10-12H2,(H,18,21)
InChIKeyWYCOERJASVWQJF-UHFFFAOYSA-N
XLogP3.02
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Hydroxyethyl)-3-(2,4-xylyl)-2-thiourea
CID 1810978
Thiourea, N-phenyl-N'-(3-phenylpropyl)-
CID 3549496
N-(2-hydroxyethyl)-N'-(2-methylphenyl)thiourea
CID 2177721
N-(2-methylphenyl)morpholine-4-carbothioamide
CID 700015
1-[3-(Dimethylamino)propyl]-1-(phenylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4969491
N-phenyl-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbothioamide
CID 783182
2-{4-[(Phenylamino)thioxomethyl]piperazinyl}ethan-1-ol
CID 785529
1-(2-Hydroxy-ethyl)-3-phenyl-1-p-tolyl-thiourea
CID 820136
1-(4-Fluorobenzyl)-3-(2-fluorophenyl)thiourea
CID 882708
1-[2-(Morpholin-4-yl)phenyl]-3-(2-phenylethyl)thiourea
CID 972608
3-(2,5-Dimethylphenyl)-1-(2-hydroxyethyl)-1-methylthiourea
CID 2377881
N-benzyl-N-isopropyl-N'-(4-methylphenyl)thiourea
CID 2731779

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-fluorophenyl)-1-(2-hydroxyethyl)thiourea?
The IUPAC name of 1-benzyl-3-(4-fluorophenyl)-1-(2-hydroxyethyl)thiourea (CID 2442668) is 1-benzyl-3-(4-fluorophenyl)-1-(2-hydroxyethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(4-fluorophenyl)-1-(2-hydroxyethyl)thiourea?
The canonical SMILES for 1-benzyl-3-(4-fluorophenyl)-1-(2-hydroxyethyl)thiourea is OCCN(Cc1ccccc1)C(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-benzyl-3-(4-fluorophenyl)-1-(2-hydroxyethyl)thiourea?
The InChIKey is WYCOERJASVWQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2OS/c17-14-6-8-15(9-7-14)18-16(21)19(10-11-20)12-13-4-2-1-3-5-13/h1-9,20H,10-12H2,(H,18,21).
What are the key properties of 1-benzyl-3-(4-fluorophenyl)-1-(2-hydroxyethyl)thiourea?
1-benzyl-3-(4-fluorophenyl)-1-(2-hydroxyethyl)thiourea has a molecular weight of 304.39 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-fluorophenyl)-1-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 2442668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).