1-(2-benzylsulfinyl-2-phenylethylidene)-3-phenylthiourea

C22H20N2OS2 — CID 91464789

IUPAC1-(2-benzylsulfinyl-2-phenylethylidene)-3-phenylthiourea
SMILESO=S(Cc1ccccc1)C(C=NC(=S)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C22H20N2OS2/c25-27(17-18-10-4-1-5-11-18)21(19-12-6-2-7-13-19)16-23-22(26)24-20-14-8-3-9-15-20/h1-16,21H,17H2,(H,24,26)
InChIKeyKJAXCEVDIHZSTI-UHFFFAOYSA-N
MW392.55 g/mol
LogP5.14
Rot. Bonds6

About 1-(2-benzylsulfinyl-2-phenylethylidene)-3-phenylthiourea

1-(2-benzylsulfinyl-2-phenylethylidene)-3-phenylthiourea (PubChem CID 91464789) has the molecular formula C22H20N2OS2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 1-(2-benzylsulfinyl-2-phenylethylidene)-3-phenylthiourea.

Molecular Properties

Compound Name1-(2-benzylsulfinyl-2-phenylethylidene)-3-phenylthiourea
PubChem CID91464789
Molecular FormulaC22H20N2OS2
Molecular Weight392.55 g/mol
Exact Mass392.10
IUPAC Name1-(2-benzylsulfinyl-2-phenylethylidene)-3-phenylthiourea
SMILESO=S(Cc1ccccc1)C(C=NC(=S)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C22H20N2OS2/c25-27(17-18-10-4-1-5-11-18)21(19-12-6-2-7-13-19)16-23-22(26)24-20-14-8-3-9-15-20/h1-16,21H,17H2,(H,24,26)
InChIKeyKJAXCEVDIHZSTI-UHFFFAOYSA-N
XLogP5.14
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-phenylpropanamide
CID 95332151
(2S)-2-[(R)-benzylsulfinyl]-N-(2-fluorophenyl)propanamide
CID 95169350
(2R)-2-[(R)-benzylsulfinyl]-N-(2-fluorophenyl)propanamide
CID 95169351
N-[3-(propan-2-ylsulfinylmethyl)phenyl]acetamide
CID 89451371
1-phenyl-3-(2-phenylpropyl)thiourea
CID 115570733
2-benzylsulfinyl-3-methylbutanoic acid
CID 61303941
1-(4-fluorophenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea
CID 799934
N-[3-(benzenesulfinylmethyl)phenyl]acetamide
CID 166180703
2-[(3-fluorophenyl)methylsulfinyl]-2-phenylacetic acid
CID 123122505
(2R)-2-(benzylamino)-N,2-diphenylacetamide
CID 101449959
N-phenyl-N-(phenylcarbamothioyl)formamide
CID 110272511
(2R)-N-phenyl-2-[(R)-[3-(trifluoromethyl)phenyl]methylsulfinyl]propanamide
CID 95330395

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfinyl-2-phenylethylidene)-3-phenylthiourea?
The IUPAC name of 1-(2-benzylsulfinyl-2-phenylethylidene)-3-phenylthiourea (CID 91464789) is 1-(2-benzylsulfinyl-2-phenylethylidene)-3-phenylthiourea.
What is the SMILES notation for 1-(2-benzylsulfinyl-2-phenylethylidene)-3-phenylthiourea?
The canonical SMILES for 1-(2-benzylsulfinyl-2-phenylethylidene)-3-phenylthiourea is O=S(Cc1ccccc1)C(C=NC(=S)Nc1ccccc1)c1ccccc1.
What is the InChIKey of 1-(2-benzylsulfinyl-2-phenylethylidene)-3-phenylthiourea?
The InChIKey is KJAXCEVDIHZSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2OS2/c25-27(17-18-10-4-1-5-11-18)21(19-12-6-2-7-13-19)16-23-22(26)24-20-14-8-3-9-15-20/h1-16,21H,17H2,(H,24,26).
What are the key properties of 1-(2-benzylsulfinyl-2-phenylethylidene)-3-phenylthiourea?
1-(2-benzylsulfinyl-2-phenylethylidene)-3-phenylthiourea has a molecular weight of 392.55 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfinyl-2-phenylethylidene)-3-phenylthiourea is sourced from PubChem (CID 91464789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).