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

C18H24N2O2S — CID 3004644

IUPAC1-(2,2-diethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea
SMILESCCOC(CN(C)C(=S)Nc1cccc2ccccc12)OCC
InChIInChI=1S/C18H24N2O2S/c1-4-21-17(22-5-2)13-20(3)18(23)19-16-12-8-10-14-9-6-7-11-15(14)16/h6-12,17H,4-5,13H2,1-3H3,(H,19,23)
InChIKeyIXOQSAYPBNELSM-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.87
Rot. Bonds7

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

1-(2,2-diethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea (PubChem CID 3004644) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea
PubChem CID3004644
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name1-(2,2-diethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea
SMILESCCOC(CN(C)C(=S)Nc1cccc2ccccc12)OCC
InChIInChI=1S/C18H24N2O2S/c1-4-21-17(22-5-2)13-20(3)18(23)19-16-12-8-10-14-9-6-7-11-15(14)16/h6-12,17H,4-5,13H2,1-3H3,(H,19,23)
InChIKeyIXOQSAYPBNELSM-UHFFFAOYSA-N
XLogP3.87
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.87
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-diethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-(2,2-diethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea (CID 3004644) is 1-(2,2-diethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-(2,2-diethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea is CCOC(CN(C)C(=S)Nc1cccc2ccccc12)OCC.
What is the InChIKey of 1-(2,2-diethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea?
The InChIKey is IXOQSAYPBNELSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-4-21-17(22-5-2)13-20(3)18(23)19-16-12-8-10-14-9-6-7-11-15(14)16/h6-12,17H,4-5,13H2,1-3H3,(H,19,23).
What are the key properties of 1-(2,2-diethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea?
1-(2,2-diethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea has a molecular weight of 332.47 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-1-methyl-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 3004644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).