1-(2-benzylsulfanylethyl)-3-(4-phenoxyphenyl)thiourea

C22H22N2OS2 — CID 100569536

IUPAC1-(2-benzylsulfanylethyl)-3-(4-phenoxyphenyl)thiourea
SMILESS=C(NCCSCc1ccccc1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H22N2OS2/c26-22(23-15-16-27-17-18-7-3-1-4-8-18)24-19-11-13-21(14-12-19)25-20-9-5-2-6-10-20/h1-14H,15-17H2,(H2,23,24,26)
InChIKeyQGJRLRLJHYPTQB-UHFFFAOYSA-N
MW394.57 g/mol
LogP5.70
Rot. Bonds8

About 1-(2-benzylsulfanylethyl)-3-(4-phenoxyphenyl)thiourea

1-(2-benzylsulfanylethyl)-3-(4-phenoxyphenyl)thiourea (PubChem CID 100569536) has the molecular formula C22H22N2OS2 and a molecular weight of 394.57 g/mol. Its IUPAC name is 1-(2-benzylsulfanylethyl)-3-(4-phenoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2-benzylsulfanylethyl)-3-(4-phenoxyphenyl)thiourea
PubChem CID100569536
Molecular FormulaC22H22N2OS2
Molecular Weight394.57 g/mol
Exact Mass394.12
IUPAC Name1-(2-benzylsulfanylethyl)-3-(4-phenoxyphenyl)thiourea
SMILESS=C(NCCSCc1ccccc1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H22N2OS2/c26-22(23-15-16-27-17-18-7-3-1-4-8-18)24-19-11-13-21(14-12-19)25-20-9-5-2-6-10-20/h1-14H,15-17H2,(H2,23,24,26)
InChIKeyQGJRLRLJHYPTQB-UHFFFAOYSA-N
XLogP5.70
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.57
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-benzylsulfanylethyl)-3-(4-phenoxyphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea
CID 100569550
1-(2-benzylsulfanylethyl)-3-(2,6-difluorophenyl)thiourea
CID 100585640
methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate
CID 100585828
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100599339
1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea
CID 100691949
1-(4-methoxyphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea
CID 8563087
1-(2-methylprop-2-enyl)-3-(4-phenoxyphenyl)thiourea
CID 3625084
1-(2-benzylsulfanylethyl)-3-(2,6-diethylphenyl)thiourea
CID 3582035
1-amino-3-(4-phenoxyphenyl)thiourea
CID 2760348
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100587130
1-(2-benzylsulfanylethyl)-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 3867634
4-[4-(benzylcarbamothioylamino)phenoxy]benzenesulfinate
CID 163415422

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanylethyl)-3-(4-phenoxyphenyl)thiourea?
The IUPAC name of 1-(2-benzylsulfanylethyl)-3-(4-phenoxyphenyl)thiourea (CID 100569536) is 1-(2-benzylsulfanylethyl)-3-(4-phenoxyphenyl)thiourea.
What is the SMILES notation for 1-(2-benzylsulfanylethyl)-3-(4-phenoxyphenyl)thiourea?
The canonical SMILES for 1-(2-benzylsulfanylethyl)-3-(4-phenoxyphenyl)thiourea is S=C(NCCSCc1ccccc1)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-(2-benzylsulfanylethyl)-3-(4-phenoxyphenyl)thiourea?
The InChIKey is QGJRLRLJHYPTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2OS2/c26-22(23-15-16-27-17-18-7-3-1-4-8-18)24-19-11-13-21(14-12-19)25-20-9-5-2-6-10-20/h1-14H,15-17H2,(H2,23,24,26).
What are the key properties of 1-(2-benzylsulfanylethyl)-3-(4-phenoxyphenyl)thiourea?
1-(2-benzylsulfanylethyl)-3-(4-phenoxyphenyl)thiourea has a molecular weight of 394.57 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanylethyl)-3-(4-phenoxyphenyl)thiourea is sourced from PubChem (CID 100569536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).