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

C17H19ClN2O2S — CID 10020807

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)NCCc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C17H19ClN2O2S/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/h2-7,10,21H,8-9,11H2,1H3,(H2,19,20,23)
InChIKeyKDXZRBCUTLWBGQ-UHFFFAOYSA-N
MW350.87 g/mol
LogP3.26
Rot. Bonds6

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

1-[2-(4-chlorophenyl)ethyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea (PubChem CID 10020807) has the molecular formula C17H19ClN2O2S and a molecular weight of 350.87 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea
PubChem CID10020807
Molecular FormulaC17H19ClN2O2S
Molecular Weight350.87 g/mol
Exact Mass350.09
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)NCCc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C17H19ClN2O2S/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/h2-7,10,21H,8-9,11H2,1H3,(H2,19,20,23)
InChIKeyKDXZRBCUTLWBGQ-UHFFFAOYSA-N
XLogP3.26
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 53.26
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-[2-(4-chlorophenyl)ethyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea (CID 10020807) is 1-[2-(4-chlorophenyl)ethyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea is COc1cc(CNC(=S)NCCc2ccc(Cl)cc2)ccc1O.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea?
The InChIKey is KDXZRBCUTLWBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2S/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/h2-7,10,21H,8-9,11H2,1H3,(H2,19,20,23).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea?
1-[2-(4-chlorophenyl)ethyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea has a molecular weight of 350.87 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 10020807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).