1-benzyl-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyphenyl)ethyl]thiourea

C22H20Cl2N2OS — CID 2796593

IUPAC1-benzyl-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyphenyl)ethyl]thiourea
SMILESCC(c1ccccc1O)N(Cc1ccccc1)C(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H20Cl2N2OS/c1-15(18-9-5-6-10-21(18)27)26(14-16-7-3-2-4-8-16)22(28)25-17-11-12-19(23)20(24)13-17/h2-13,15,27H,14H2,1H3,(H,25,28)
InChIKeyZIRBHMQTTIDBKF-UHFFFAOYSA-N
MW431.39 g/mol
LogP6.66
Rot. Bonds5

About 1-benzyl-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyphenyl)ethyl]thiourea

1-benzyl-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyphenyl)ethyl]thiourea (PubChem CID 2796593) has the molecular formula C22H20Cl2N2OS and a molecular weight of 431.39 g/mol. Its IUPAC name is 1-benzyl-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyphenyl)ethyl]thiourea
PubChem CID2796593
Molecular FormulaC22H20Cl2N2OS
Molecular Weight431.39 g/mol
Exact Mass430.07
IUPAC Name1-benzyl-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyphenyl)ethyl]thiourea
SMILESCC(c1ccccc1O)N(Cc1ccccc1)C(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H20Cl2N2OS/c1-15(18-9-5-6-10-21(18)27)26(14-16-7-3-2-4-8-16)22(28)25-17-11-12-19(23)20(24)13-17/h2-13,15,27H,14H2,1H3,(H,25,28)
InChIKeyZIRBHMQTTIDBKF-UHFFFAOYSA-N
XLogP6.66
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.39
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyphenyl)ethyl]thiourea?
The IUPAC name of 1-benzyl-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyphenyl)ethyl]thiourea (CID 2796593) is 1-benzyl-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-benzyl-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-benzyl-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyphenyl)ethyl]thiourea is CC(c1ccccc1O)N(Cc1ccccc1)C(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-benzyl-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyphenyl)ethyl]thiourea?
The InChIKey is ZIRBHMQTTIDBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2OS/c1-15(18-9-5-6-10-21(18)27)26(14-16-7-3-2-4-8-16)22(28)25-17-11-12-19(23)20(24)13-17/h2-13,15,27H,14H2,1H3,(H,25,28).
What are the key properties of 1-benzyl-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyphenyl)ethyl]thiourea?
1-benzyl-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyphenyl)ethyl]thiourea has a molecular weight of 431.39 g/mol, XLogP of 6.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyphenyl)ethyl]thiourea is sourced from PubChem (CID 2796593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).