1-[2-(2-benzylsulfinylphenyl)ethenyl]-1-phenylthiourea

C22H20N2OS2 — CID 175292267

IUPAC1-[2-(2-benzylsulfinylphenyl)ethenyl]-1-phenylthiourea
SMILESNC(=S)N(C=Cc1ccccc1S(=O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H20N2OS2/c23-22(26)24(20-12-5-2-6-13-20)16-15-19-11-7-8-14-21(19)27(25)17-18-9-3-1-4-10-18/h1-16H,17H2,(H2,23,26)
InChIKeyHIAOYSIWSRRTSE-UHFFFAOYSA-N
MW392.55 g/mol
LogP4.72
Rot. Bonds6

About 1-[2-(2-benzylsulfinylphenyl)ethenyl]-1-phenylthiourea

1-[2-(2-benzylsulfinylphenyl)ethenyl]-1-phenylthiourea (PubChem CID 175292267) has the molecular formula C22H20N2OS2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 1-[2-(2-benzylsulfinylphenyl)ethenyl]-1-phenylthiourea.

Molecular Properties

Compound Name1-[2-(2-benzylsulfinylphenyl)ethenyl]-1-phenylthiourea
PubChem CID175292267
Molecular FormulaC22H20N2OS2
Molecular Weight392.55 g/mol
Exact Mass392.10
IUPAC Name1-[2-(2-benzylsulfinylphenyl)ethenyl]-1-phenylthiourea
SMILESNC(=S)N(C=Cc1ccccc1S(=O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H20N2OS2/c23-22(26)24(20-12-5-2-6-13-20)16-15-19-11-7-8-14-21(19)27(25)17-18-9-3-1-4-10-18/h1-16H,17H2,(H2,23,26)
InChIKeyHIAOYSIWSRRTSE-UHFFFAOYSA-N
XLogP4.72
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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[4-[(2-methylphenyl)sulfinylmethyl]phenyl]methanamine
CID 81328972
1-benzyl-1-(furan-3-ylmethyl)thiourea
CID 87836893
8-[(R)-benzylsulfinyl]quinoline
CID 95559201
bicyclo[2.2.0]hexa-1(4),2,5-triene;1-hydroxy-1-phenylthiourea
CID 21412665
2-benzylsulfinylacetamide;ethane
CID 91390108
1-(2-benzylsulfinyl-2-phenylethylidene)-3-phenylthiourea
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[2-[(4-methylphenyl)methylsulfinyl]phenyl]methanol
CID 15312400

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-benzylsulfinylphenyl)ethenyl]-1-phenylthiourea?
The IUPAC name of 1-[2-(2-benzylsulfinylphenyl)ethenyl]-1-phenylthiourea (CID 175292267) is 1-[2-(2-benzylsulfinylphenyl)ethenyl]-1-phenylthiourea.
What is the SMILES notation for 1-[2-(2-benzylsulfinylphenyl)ethenyl]-1-phenylthiourea?
The canonical SMILES for 1-[2-(2-benzylsulfinylphenyl)ethenyl]-1-phenylthiourea is NC(=S)N(C=Cc1ccccc1S(=O)Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1-[2-(2-benzylsulfinylphenyl)ethenyl]-1-phenylthiourea?
The InChIKey is HIAOYSIWSRRTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2OS2/c23-22(26)24(20-12-5-2-6-13-20)16-15-19-11-7-8-14-21(19)27(25)17-18-9-3-1-4-10-18/h1-16H,17H2,(H2,23,26).
What are the key properties of 1-[2-(2-benzylsulfinylphenyl)ethenyl]-1-phenylthiourea?
1-[2-(2-benzylsulfinylphenyl)ethenyl]-1-phenylthiourea has a molecular weight of 392.55 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-benzylsulfinylphenyl)ethenyl]-1-phenylthiourea is sourced from PubChem (CID 175292267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).