1-[(2-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-phenylthiourea

C17H19FN2OS — CID 4911755

IUPAC1-[(2-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-phenylthiourea
SMILESCC(O)CN(Cc1ccccc1F)C(=S)Nc1ccccc1
InChIInChI=1S/C17H19FN2OS/c1-13(21)11-20(12-14-7-5-6-10-16(14)18)17(22)19-15-8-3-2-4-9-15/h2-10,13,21H,11-12H2,1H3,(H,19,22)
InChIKeyDAZSQCCNHVVNHJ-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.41
Rot. Bonds5

About 1-[(2-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-phenylthiourea

1-[(2-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-phenylthiourea (PubChem CID 4911755) has the molecular formula C17H19FN2OS and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-phenylthiourea
PubChem CID4911755
Molecular FormulaC17H19FN2OS
Molecular Weight318.42 g/mol
Exact Mass318.12
IUPAC Name1-[(2-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-phenylthiourea
SMILESCC(O)CN(Cc1ccccc1F)C(=S)Nc1ccccc1
InChIInChI=1S/C17H19FN2OS/c1-13(21)11-20(12-14-7-5-6-10-16(14)18)17(22)19-15-8-3-2-4-9-15/h2-10,13,21H,11-12H2,1H3,(H,19,22)
InChIKeyDAZSQCCNHVVNHJ-UHFFFAOYSA-N
XLogP3.41
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.41
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-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4687198
2-[(2-fluorophenyl)methyl-methylamino]-N,2-diphenylacetamide
CID 18124307
2-[(2-fluorophenyl)methylsulfinyl]-N-phenylpropanamide
CID 123099889
1-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea
CID 3380711
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 3483225
1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(4-phenylphenyl)thiourea
CID 3478591
3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 61412681
1,1-dibutyl-3-phenylthiourea
CID 3101699
2-[acetyl-[(2-fluorophenyl)methyl]amino]-N-(4-propan-2-ylphenyl)acetamide
CID 113162237
3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3648382
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3252075
2-[[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]propanoic acid
CID 43466993

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-phenylthiourea?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-phenylthiourea (CID 4911755) is 1-[(2-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-phenylthiourea.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-phenylthiourea?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-phenylthiourea is CC(O)CN(Cc1ccccc1F)C(=S)Nc1ccccc1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-phenylthiourea?
The InChIKey is DAZSQCCNHVVNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2OS/c1-13(21)11-20(12-14-7-5-6-10-16(14)18)17(22)19-15-8-3-2-4-9-15/h2-10,13,21H,11-12H2,1H3,(H,19,22).
What are the key properties of 1-[(2-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-phenylthiourea?
1-[(2-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-phenylthiourea has a molecular weight of 318.42 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-phenylthiourea is sourced from PubChem (CID 4911755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).