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

C16H17ClN2OS — CID 944184

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NCCc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2OS/c1-20-15-5-3-2-4-14(15)19-16(21)18-11-10-12-6-8-13(17)9-7-12/h2-9H,10-11H2,1H3,(H2,18,19,21)
InChIKeyITUNOIPEXGWZFL-UHFFFAOYSA-N
MW320.85 g/mol
LogP3.88
Rot. Bonds5

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

1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)thiourea (PubChem CID 944184) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)thiourea
PubChem CID944184
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NCCc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2OS/c1-20-15-5-3-2-4-14(15)19-16(21)18-11-10-12-6-8-13(17)9-7-12/h2-9H,10-11H2,1H3,(H2,18,19,21)
InChIKeyITUNOIPEXGWZFL-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
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-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)thiourea (CID 944184) is 1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)NCCc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)thiourea?
The InChIKey is ITUNOIPEXGWZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-20-15-5-3-2-4-14(15)19-16(21)18-11-10-12-6-8-13(17)9-7-12/h2-9H,10-11H2,1H3,(H2,18,19,21).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)thiourea?
1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)thiourea has a molecular weight of 320.85 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 944184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).