1-[(3-chloro-4-ethoxyphenyl)methyl]-3-phenylthiourea

C16H17ClN2OS — CID 789773

IUPAC1-[(3-chloro-4-ethoxyphenyl)methyl]-3-phenylthiourea
SMILESCCOc1ccc(CNC(=S)Nc2ccccc2)cc1Cl
InChIInChI=1S/C16H17ClN2OS/c1-2-20-15-9-8-12(10-14(15)17)11-18-16(21)19-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H2,18,19,21)
InChIKeyXUGVAQQYXUOUNN-UHFFFAOYSA-N
MW320.85 g/mol
LogP4.23
Rot. Bonds5

About 1-[(3-chloro-4-ethoxyphenyl)methyl]-3-phenylthiourea

1-[(3-chloro-4-ethoxyphenyl)methyl]-3-phenylthiourea (PubChem CID 789773) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 1-[(3-chloro-4-ethoxyphenyl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(3-chloro-4-ethoxyphenyl)methyl]-3-phenylthiourea
PubChem CID789773
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name1-[(3-chloro-4-ethoxyphenyl)methyl]-3-phenylthiourea
SMILESCCOc1ccc(CNC(=S)Nc2ccccc2)cc1Cl
InChIInChI=1S/C16H17ClN2OS/c1-2-20-15-9-8-12(10-14(15)17)11-18-16(21)19-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H2,18,19,21)
InChIKeyXUGVAQQYXUOUNN-UHFFFAOYSA-N
XLogP4.23
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.23
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-[(3-chloro-4-ethoxyphenyl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[(3-chloro-4-ethoxyphenyl)methyl]-3-phenylthiourea (CID 789773) is 1-[(3-chloro-4-ethoxyphenyl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(3-chloro-4-ethoxyphenyl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[(3-chloro-4-ethoxyphenyl)methyl]-3-phenylthiourea is CCOc1ccc(CNC(=S)Nc2ccccc2)cc1Cl.
What is the InChIKey of 1-[(3-chloro-4-ethoxyphenyl)methyl]-3-phenylthiourea?
The InChIKey is XUGVAQQYXUOUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-2-20-15-9-8-12(10-14(15)17)11-18-16(21)19-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H2,18,19,21).
What are the key properties of 1-[(3-chloro-4-ethoxyphenyl)methyl]-3-phenylthiourea?
1-[(3-chloro-4-ethoxyphenyl)methyl]-3-phenylthiourea has a molecular weight of 320.85 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-ethoxyphenyl)methyl]-3-phenylthiourea is sourced from PubChem (CID 789773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).