1,1-dibenzyl-3-(2-phenylsulfanylethyl)thiourea

C23H24N2S2 — CID 9053168

IUPAC1,1-dibenzyl-3-(2-phenylsulfanylethyl)thiourea
SMILESS=C(NCCSc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H24N2S2/c26-23(24-16-17-27-22-14-8-3-9-15-22)25(18-20-10-4-1-5-11-20)19-21-12-6-2-7-13-21/h1-15H,16-19H2,(H,24,26)
InChIKeyVGWNKPYITZRIMN-UHFFFAOYSA-N
MW392.59 g/mol
LogP5.36
Rot. Bonds8

About 1,1-dibenzyl-3-(2-phenylsulfanylethyl)thiourea

1,1-dibenzyl-3-(2-phenylsulfanylethyl)thiourea (PubChem CID 9053168) has the molecular formula C23H24N2S2 and a molecular weight of 392.59 g/mol. Its IUPAC name is 1,1-dibenzyl-3-(2-phenylsulfanylethyl)thiourea.

Molecular Properties

Compound Name1,1-dibenzyl-3-(2-phenylsulfanylethyl)thiourea
PubChem CID9053168
Molecular FormulaC23H24N2S2
Molecular Weight392.59 g/mol
Exact Mass392.14
IUPAC Name1,1-dibenzyl-3-(2-phenylsulfanylethyl)thiourea
SMILESS=C(NCCSc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H24N2S2/c26-23(24-16-17-27-22-14-8-3-9-15-22)25(18-20-10-4-1-5-11-20)19-21-12-6-2-7-13-21/h1-15H,16-19H2,(H,24,26)
InChIKeyVGWNKPYITZRIMN-UHFFFAOYSA-N
XLogP5.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(2-phenylsulfanylethyl)thiourea
CID 9284073
1,1-dibenzyl-3-butylthiourea
CID 3522415
1-benzyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
CID 9093461
1-benzyl-1,3-bis(2-phenylethyl)thiourea
CID 7941441
1-benzyl-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 3294970
1-cyclohexyl-1-methyl-3-(2-phenylsulfanylethyl)thiourea
CID 18282704
1-[3-(dimethylamino)propyl]-3-(2-phenylsulfanylethyl)thiourea
CID 9284072
1-benzyl-1-(furan-2-ylmethyl)-3-propylthiourea
CID 17385332
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)urea
CID 86925125
2-benzylsulfanyl-N-(2-phenylsulfanylethyl)acetamide
CID 3774392
1-benzyl-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2-methoxyethyl)thiourea
CID 17132467
1-benzyl-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
CID 17385327

Frequently Asked Questions

What is the IUPAC name of 1,1-dibenzyl-3-(2-phenylsulfanylethyl)thiourea?
The IUPAC name of 1,1-dibenzyl-3-(2-phenylsulfanylethyl)thiourea (CID 9053168) is 1,1-dibenzyl-3-(2-phenylsulfanylethyl)thiourea.
What is the SMILES notation for 1,1-dibenzyl-3-(2-phenylsulfanylethyl)thiourea?
The canonical SMILES for 1,1-dibenzyl-3-(2-phenylsulfanylethyl)thiourea is S=C(NCCSc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1,1-dibenzyl-3-(2-phenylsulfanylethyl)thiourea?
The InChIKey is VGWNKPYITZRIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2S2/c26-23(24-16-17-27-22-14-8-3-9-15-22)25(18-20-10-4-1-5-11-20)19-21-12-6-2-7-13-21/h1-15H,16-19H2,(H,24,26).
What are the key properties of 1,1-dibenzyl-3-(2-phenylsulfanylethyl)thiourea?
1,1-dibenzyl-3-(2-phenylsulfanylethyl)thiourea has a molecular weight of 392.59 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibenzyl-3-(2-phenylsulfanylethyl)thiourea is sourced from PubChem (CID 9053168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).