1-(2,2-dimethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea

C16H20N2O2S — CID 3004648

IUPAC1-(2,2-dimethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea
SMILESCOC(CN(C)C(=S)Nc1cccc2ccccc12)OC
InChIInChI=1S/C16H20N2O2S/c1-18(11-15(19-2)20-3)16(21)17-14-10-6-8-12-7-4-5-9-13(12)14/h4-10,15H,11H2,1-3H3,(H,17,21)
InChIKeyUKLHYNKIFNVGIE-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.09
Rot. Bonds5

About 1-(2,2-dimethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea

1-(2,2-dimethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea (PubChem CID 3004648) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea
PubChem CID3004648
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name1-(2,2-dimethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea
SMILESCOC(CN(C)C(=S)Nc1cccc2ccccc12)OC
InChIInChI=1S/C16H20N2O2S/c1-18(11-15(19-2)20-3)16(21)17-14-10-6-8-12-7-4-5-9-13(12)14/h4-10,15H,11H2,1-3H3,(H,17,21)
InChIKeyUKLHYNKIFNVGIE-UHFFFAOYSA-N
XLogP3.09
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-(2,2-dimethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea (CID 3004648) is 1-(2,2-dimethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea is COC(CN(C)C(=S)Nc1cccc2ccccc12)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea?
The InChIKey is UKLHYNKIFNVGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-18(11-15(19-2)20-3)16(21)17-14-10-6-8-12-7-4-5-9-13(12)14/h4-10,15H,11H2,1-3H3,(H,17,21).
What are the key properties of 1-(2,2-dimethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea?
1-(2,2-dimethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea has a molecular weight of 304.42 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 3004648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).