1-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea

C17H17ClN2O2S — CID 10783970

IUPAC1-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)N/C=C/c2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C17H17ClN2O2S/c1-22-16-10-13(4-7-15(16)21)11-20-17(23)19-9-8-12-2-5-14(18)6-3-12/h2-10,21H,11H2,1H3,(H2,19,20,23)/b9-8+
InChIKeyQEXGENGEJFFRFX-CMDGGOBGSA-N
MW348.86 g/mol
LogP3.69
Rot. Bonds5

About 1-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea

1-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea (PubChem CID 10783970) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is 1-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea
PubChem CID10783970
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC Name1-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)N/C=C/c2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C17H17ClN2O2S/c1-22-16-10-13(4-7-15(16)21)11-20-17(23)19-9-8-12-2-5-14(18)6-3-12/h2-10,21H,11H2,1H3,(H2,19,20,23)/b9-8+
InChIKeyQEXGENGEJFFRFX-CMDGGOBGSA-N
XLogP3.69
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea (CID 10783970) is 1-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea is COc1cc(CNC(=S)N/C=C/c2ccc(Cl)cc2)ccc1O.
What is the InChIKey of 1-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea?
The InChIKey is QEXGENGEJFFRFX-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c1-22-16-10-13(4-7-15(16)21)11-20-17(23)19-9-8-12-2-5-14(18)6-3-12/h2-10,21H,11H2,1H3,(H2,19,20,23)/b9-8+.
What are the key properties of 1-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea?
1-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea has a molecular weight of 348.86 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 10783970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).