1-(4-acetylphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]phenyl]thiourea

C22H19FN2OS2 — CID 19318355

IUPAC1-(4-acetylphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]phenyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(SCc3ccccc3F)c2)cc1
InChIInChI=1S/C22H19FN2OS2/c1-15(26)16-9-11-18(12-10-16)24-22(27)25-19-6-4-7-20(13-19)28-14-17-5-2-3-8-21(17)23/h2-13H,14H2,1H3,(H2,24,25,27)
InChIKeySAXWHKWTCNCHLU-UHFFFAOYSA-N
MW410.54 g/mol
LogP6.13
Rot. Bonds6

About 1-(4-acetylphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]phenyl]thiourea

1-(4-acetylphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]phenyl]thiourea (PubChem CID 19318355) has the molecular formula C22H19FN2OS2 and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]phenyl]thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]phenyl]thiourea
PubChem CID19318355
Molecular FormulaC22H19FN2OS2
Molecular Weight410.54 g/mol
Exact Mass410.09
IUPAC Name1-(4-acetylphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]phenyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(SCc3ccccc3F)c2)cc1
InChIInChI=1S/C22H19FN2OS2/c1-15(26)16-9-11-18(12-10-16)24-22(27)25-19-6-4-7-20(13-19)28-14-17-5-2-3-8-21(17)23/h2-13H,14H2,1H3,(H2,24,25,27)
InChIKeySAXWHKWTCNCHLU-UHFFFAOYSA-N
XLogP6.13
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 56.13
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-(4-acetamidophenyl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19317247
1-(4-acetylphenyl)-3-[3-(cyanomethylsulfanyl)phenyl]thiourea
CID 19318340
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide
CID 19317196
N-[3-[(2-fluorophenyl)methylsulfanyl]phenyl]-4-methoxybenzamide
CID 19318775
1-(4-acetylphenyl)-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]thiourea
CID 19300140
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide
CID 19317192
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-4-ylacetamide
CID 19318230
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 19317209
N-[3-[(2-fluorophenyl)methylsulfanyl]phenyl]-3-methoxybenzamide
CID 19318774
1-(4-acetylphenyl)-3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea
CID 19300127
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)propanamide
CID 19317124
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 19317227

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]phenyl]thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]phenyl]thiourea (CID 19318355) is 1-(4-acetylphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]phenyl]thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]phenyl]thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]phenyl]thiourea is CC(=O)c1ccc(NC(=S)Nc2cccc(SCc3ccccc3F)c2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]phenyl]thiourea?
The InChIKey is SAXWHKWTCNCHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2OS2/c1-15(26)16-9-11-18(12-10-16)24-22(27)25-19-6-4-7-20(13-19)28-14-17-5-2-3-8-21(17)23/h2-13H,14H2,1H3,(H2,24,25,27).
What are the key properties of 1-(4-acetylphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]phenyl]thiourea?
1-(4-acetylphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]phenyl]thiourea has a molecular weight of 410.54 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]phenyl]thiourea is sourced from PubChem (CID 19318355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).