1-(2,5-dichlorophenyl)-3-[2-(1-hydroxy-1,2-diphenylethyl)phenyl]thiourea

C27H22Cl2N2OS — CID 2803362

IUPAC1-(2,5-dichlorophenyl)-3-[2-(1-hydroxy-1,2-diphenylethyl)phenyl]thiourea
SMILESOC(Cc1ccccc1)(c1ccccc1)c1ccccc1NC(=S)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C27H22Cl2N2OS/c28-21-15-16-23(29)25(17-21)31-26(33)30-24-14-8-7-13-22(24)27(32,20-11-5-2-6-12-20)18-19-9-3-1-4-10-19/h1-17,32H,18H2,(H2,30,31,33)
InChIKeyYRBSACJDDXBRKQ-UHFFFAOYSA-N
MW493.46 g/mol
LogP7.28
Rot. Bonds6

About 1-(2,5-dichlorophenyl)-3-[2-(1-hydroxy-1,2-diphenylethyl)phenyl]thiourea

1-(2,5-dichlorophenyl)-3-[2-(1-hydroxy-1,2-diphenylethyl)phenyl]thiourea (PubChem CID 2803362) has the molecular formula C27H22Cl2N2OS and a molecular weight of 493.46 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-[2-(1-hydroxy-1,2-diphenylethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-[2-(1-hydroxy-1,2-diphenylethyl)phenyl]thiourea
PubChem CID2803362
Molecular FormulaC27H22Cl2N2OS
Molecular Weight493.46 g/mol
Exact Mass492.08
IUPAC Name1-(2,5-dichlorophenyl)-3-[2-(1-hydroxy-1,2-diphenylethyl)phenyl]thiourea
SMILESOC(Cc1ccccc1)(c1ccccc1)c1ccccc1NC(=S)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C27H22Cl2N2OS/c28-21-15-16-23(29)25(17-21)31-26(33)30-24-14-8-7-13-22(24)27(32,20-11-5-2-6-12-20)18-19-9-3-1-4-10-19/h1-17,32H,18H2,(H2,30,31,33)
InChIKeyYRBSACJDDXBRKQ-UHFFFAOYSA-N
XLogP7.28
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.46
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-[2-(1-hydroxy-1,2-diphenylethyl)phenyl]thiourea?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-[2-(1-hydroxy-1,2-diphenylethyl)phenyl]thiourea (CID 2803362) is 1-(2,5-dichlorophenyl)-3-[2-(1-hydroxy-1,2-diphenylethyl)phenyl]thiourea.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-[2-(1-hydroxy-1,2-diphenylethyl)phenyl]thiourea?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-[2-(1-hydroxy-1,2-diphenylethyl)phenyl]thiourea is OC(Cc1ccccc1)(c1ccccc1)c1ccccc1NC(=S)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-[2-(1-hydroxy-1,2-diphenylethyl)phenyl]thiourea?
The InChIKey is YRBSACJDDXBRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N2OS/c28-21-15-16-23(29)25(17-21)31-26(33)30-24-14-8-7-13-22(24)27(32,20-11-5-2-6-12-20)18-19-9-3-1-4-10-19/h1-17,32H,18H2,(H2,30,31,33).
What are the key properties of 1-(2,5-dichlorophenyl)-3-[2-(1-hydroxy-1,2-diphenylethyl)phenyl]thiourea?
1-(2,5-dichlorophenyl)-3-[2-(1-hydroxy-1,2-diphenylethyl)phenyl]thiourea has a molecular weight of 493.46 g/mol, XLogP of 7.28, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-[2-(1-hydroxy-1,2-diphenylethyl)phenyl]thiourea is sourced from PubChem (CID 2803362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).