1-benzyl-3-(2-ethoxyphenyl)thiourea

C16H18N2OS — CID 698382

IUPAC1-benzyl-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)NCc1ccccc1
InChIInChI=1S/C16H18N2OS/c1-2-19-15-11-7-6-10-14(15)18-16(20)17-12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H2,17,18,20)
InChIKeyMQWXJDIDDHFTIR-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.57
Rot. Bonds5

About 1-benzyl-3-(2-ethoxyphenyl)thiourea

1-benzyl-3-(2-ethoxyphenyl)thiourea (PubChem CID 698382) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-benzyl-3-(2-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2-ethoxyphenyl)thiourea
PubChem CID698382
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name1-benzyl-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)NCc1ccccc1
InChIInChI=1S/C16H18N2OS/c1-2-19-15-11-7-6-10-14(15)18-16(20)17-12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H2,17,18,20)
InChIKeyMQWXJDIDDHFTIR-UHFFFAOYSA-N
XLogP3.57
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.57
H-Bond Donors ≤ 52
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-benzyl-3-(2-ethoxyphenyl)thiourea?
The IUPAC name of 1-benzyl-3-(2-ethoxyphenyl)thiourea (CID 698382) is 1-benzyl-3-(2-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(2-ethoxyphenyl)thiourea?
The canonical SMILES for 1-benzyl-3-(2-ethoxyphenyl)thiourea is CCOc1ccccc1NC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-(2-ethoxyphenyl)thiourea?
The InChIKey is MQWXJDIDDHFTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-2-19-15-11-7-6-10-14(15)18-16(20)17-12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H2,17,18,20).
What are the key properties of 1-benzyl-3-(2-ethoxyphenyl)thiourea?
1-benzyl-3-(2-ethoxyphenyl)thiourea has a molecular weight of 286.40 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-ethoxyphenyl)thiourea is sourced from PubChem (CID 698382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).