1,1-dibenzyl-3-(2-sulfanylphenyl)urea

C21H20N2OS — CID 108886407

IUPAC1,1-dibenzyl-3-(2-sulfanylphenyl)urea
SMILESO=C(Nc1ccccc1S)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H20N2OS/c24-21(22-19-13-7-8-14-20(19)25)23(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-14,25H,15-16H2,(H,22,24)
InChIKeyPPSUICMUFXKNIB-UHFFFAOYSA-N
MW348.47 g/mol
LogP5.21
Rot. Bonds5

About 1,1-dibenzyl-3-(2-sulfanylphenyl)urea

1,1-dibenzyl-3-(2-sulfanylphenyl)urea (PubChem CID 108886407) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is 1,1-dibenzyl-3-(2-sulfanylphenyl)urea.

Molecular Properties

Compound Name1,1-dibenzyl-3-(2-sulfanylphenyl)urea
PubChem CID108886407
Molecular FormulaC21H20N2OS
Molecular Weight348.47 g/mol
Exact Mass348.13
IUPAC Name1,1-dibenzyl-3-(2-sulfanylphenyl)urea
SMILESO=C(Nc1ccccc1S)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H20N2OS/c24-21(22-19-13-7-8-14-20(19)25)23(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-14,25H,15-16H2,(H,22,24)
InChIKeyPPSUICMUFXKNIB-UHFFFAOYSA-N
XLogP5.21
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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1,1-dibenzyl-3-propan-2-ylurea
CID 23988482
1-benzyl-3-(2-methylsulfanylphenyl)-1-prop-2-enylurea
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1-benzyl-1-(2-methoxyethyl)-3-(2-methylsulfanylphenyl)urea
CID 86987084
3,5-ditert-butyl-N-[2-(dibenzylcarbamoylamino)phenyl]-4-hydroxybenzamide
CID 23370061
1-benzyl-1-(2-hydroxyethyl)-3-(2-propylphenyl)urea
CID 110896766
1-benzyl-1-[(4-butylphenyl)methyl]-3-(2,4,5-trimethylphenyl)urea
CID 15137604
2-[2-[[benzyl-[2-(dimethylamino)ethyl]carbamoyl]amino]phenyl]-N,N-dimethylacetamide
CID 60577554
1-benzyl-3-[2-[ethyl(methyl)amino]phenyl]-1-(2-hydroxyethyl)urea
CID 111117127
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CID 111521290

Frequently Asked Questions

What is the IUPAC name of 1,1-dibenzyl-3-(2-sulfanylphenyl)urea?
The IUPAC name of 1,1-dibenzyl-3-(2-sulfanylphenyl)urea (CID 108886407) is 1,1-dibenzyl-3-(2-sulfanylphenyl)urea.
What is the SMILES notation for 1,1-dibenzyl-3-(2-sulfanylphenyl)urea?
The canonical SMILES for 1,1-dibenzyl-3-(2-sulfanylphenyl)urea is O=C(Nc1ccccc1S)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1,1-dibenzyl-3-(2-sulfanylphenyl)urea?
The InChIKey is PPSUICMUFXKNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2OS/c24-21(22-19-13-7-8-14-20(19)25)23(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-14,25H,15-16H2,(H,22,24).
What are the key properties of 1,1-dibenzyl-3-(2-sulfanylphenyl)urea?
1,1-dibenzyl-3-(2-sulfanylphenyl)urea has a molecular weight of 348.47 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibenzyl-3-(2-sulfanylphenyl)urea is sourced from PubChem (CID 108886407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).