1-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea

C21H17FN2OS2 — CID 19300075

IUPAC1-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea
SMILESO=C(CSc1cccc(NC(=S)Nc2ccccc2)c1)c1ccc(F)cc1
InChIInChI=1S/C21H17FN2OS2/c22-16-11-9-15(10-12-16)20(25)14-27-19-8-4-7-18(13-19)24-21(26)23-17-5-2-1-3-6-17/h1-13H,14H2,(H2,23,24,26)
InChIKeyINNSHTGFMWDXBP-UHFFFAOYSA-N
MW396.51 g/mol
LogP5.61
Rot. Bonds6

About 1-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea

1-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea (PubChem CID 19300075) has the molecular formula C21H17FN2OS2 and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea
PubChem CID19300075
Molecular FormulaC21H17FN2OS2
Molecular Weight396.51 g/mol
Exact Mass396.08
IUPAC Name1-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea
SMILESO=C(CSc1cccc(NC(=S)Nc2ccccc2)c1)c1ccc(F)cc1
InChIInChI=1S/C21H17FN2OS2/c22-16-11-9-15(10-12-16)20(25)14-27-19-8-4-7-18(13-19)24-21(26)23-17-5-2-1-3-6-17/h1-13H,14H2,(H2,23,24,26)
InChIKeyINNSHTGFMWDXBP-UHFFFAOYSA-N
XLogP5.61
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299396
1-(4-acetylphenyl)-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]thiourea
CID 19300140
4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 19316379
N-(3-phenacylsulfanylphenyl)acetamide
CID 19299397
4-fluoro-N-[3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299599
1-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea
CID 19712984
N-(4-fluorophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712820
1-(4-acetylphenyl)-3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea
CID 19300127
N-(4-iodophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316369
4-methyl-N-(3-phenacylsulfanylphenyl)benzamide
CID 19299775
N-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 19299592
N-(2,6-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316362

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea?
The IUPAC name of 1-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea (CID 19300075) is 1-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea?
The canonical SMILES for 1-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea is O=C(CSc1cccc(NC(=S)Nc2ccccc2)c1)c1ccc(F)cc1.
What is the InChIKey of 1-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea?
The InChIKey is INNSHTGFMWDXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2OS2/c22-16-11-9-15(10-12-16)20(25)14-27-19-8-4-7-18(13-19)24-21(26)23-17-5-2-1-3-6-17/h1-13H,14H2,(H2,23,24,26).
What are the key properties of 1-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea?
1-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea has a molecular weight of 396.51 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea is sourced from PubChem (CID 19300075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).