1-(2-chlorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(2-phenylethyl)thiourea

C22H21ClN2OS — CID 8679366

IUPAC1-(2-chlorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(2-phenylethyl)thiourea
SMILESOc1ccccc1CN(C(=S)NCCc1ccccc1)c1ccccc1Cl
InChIInChI=1S/C22H21ClN2OS/c23-19-11-5-6-12-20(19)25(16-18-10-4-7-13-21(18)26)22(27)24-15-14-17-8-2-1-3-9-17/h1-13,26H,14-16H2,(H,24,27)
InChIKeyHPPBMTWGCNRYQO-UHFFFAOYSA-N
MW396.94 g/mol
LogP5.17
Rot. Bonds6

About 1-(2-chlorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(2-phenylethyl)thiourea

1-(2-chlorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(2-phenylethyl)thiourea (PubChem CID 8679366) has the molecular formula C22H21ClN2OS and a molecular weight of 396.94 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(2-phenylethyl)thiourea
PubChem CID8679366
Molecular FormulaC22H21ClN2OS
Molecular Weight396.94 g/mol
Exact Mass396.11
IUPAC Name1-(2-chlorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(2-phenylethyl)thiourea
SMILESOc1ccccc1CN(C(=S)NCCc1ccccc1)c1ccccc1Cl
InChIInChI=1S/C22H21ClN2OS/c23-19-11-5-6-12-20(19)25(16-18-10-4-7-13-21(18)26)22(27)24-15-14-17-8-2-1-3-9-17/h1-13,26H,14-16H2,(H,24,27)
InChIKeyHPPBMTWGCNRYQO-UHFFFAOYSA-N
XLogP5.17
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.94
LogP ≤ 55.17
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-(2-chlorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(2-chlorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(2-phenylethyl)thiourea (CID 8679366) is 1-(2-chlorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(2-phenylethyl)thiourea is Oc1ccccc1CN(C(=S)NCCc1ccccc1)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(2-phenylethyl)thiourea?
The InChIKey is HPPBMTWGCNRYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2OS/c23-19-11-5-6-12-20(19)25(16-18-10-4-7-13-21(18)26)22(27)24-15-14-17-8-2-1-3-9-17/h1-13,26H,14-16H2,(H,24,27).
What are the key properties of 1-(2-chlorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(2-phenylethyl)thiourea?
1-(2-chlorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(2-phenylethyl)thiourea has a molecular weight of 396.94 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 8679366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).