1-[2-(4-methoxyphenyl)ethyl]-3-naphthalen-1-ylthiourea

C20H20N2OS — CID 1121653

IUPAC1-[2-(4-methoxyphenyl)ethyl]-3-naphthalen-1-ylthiourea
SMILESCOc1ccc(CCNC(=S)Nc2cccc3ccccc23)cc1
InChIInChI=1S/C20H20N2OS/c1-23-17-11-9-15(10-12-17)13-14-21-20(24)22-19-8-4-6-16-5-2-3-7-18(16)19/h2-12H,13-14H2,1H3,(H2,21,22,24)
InChIKeyUVWSIAZAKADSLH-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.38
Rot. Bonds5

About 1-[2-(4-methoxyphenyl)ethyl]-3-naphthalen-1-ylthiourea

1-[2-(4-methoxyphenyl)ethyl]-3-naphthalen-1-ylthiourea (PubChem CID 1121653) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-3-naphthalen-1-ylthiourea
PubChem CID1121653
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-3-naphthalen-1-ylthiourea
SMILESCOc1ccc(CCNC(=S)Nc2cccc3ccccc23)cc1
InChIInChI=1S/C20H20N2OS/c1-23-17-11-9-15(10-12-17)13-14-21-20(24)22-19-8-4-6-16-5-2-3-7-18(16)19/h2-12H,13-14H2,1H3,(H2,21,22,24)
InChIKeyUVWSIAZAKADSLH-UHFFFAOYSA-N
XLogP4.38
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.38
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-methoxyphenyl)ethyl]-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-naphthalen-1-ylthiourea (CID 1121653) is 1-[2-(4-methoxyphenyl)ethyl]-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-3-naphthalen-1-ylthiourea is COc1ccc(CCNC(=S)Nc2cccc3ccccc23)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-3-naphthalen-1-ylthiourea?
The InChIKey is UVWSIAZAKADSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-23-17-11-9-15(10-12-17)13-14-21-20(24)22-19-8-4-6-16-5-2-3-7-18(16)19/h2-12H,13-14H2,1H3,(H2,21,22,24).
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-3-naphthalen-1-ylthiourea?
1-[2-(4-methoxyphenyl)ethyl]-3-naphthalen-1-ylthiourea has a molecular weight of 336.46 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 1121653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).