1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyethyl)thiourea

C13H17N3O3S — CID 3816273

IUPAC1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)Nc1cc(OC)c(OC)cc1C#N
InChIInChI=1S/C13H17N3O3S/c1-17-5-4-15-13(20)16-10-7-12(19-3)11(18-2)6-9(10)8-14/h6-7H,4-5H2,1-3H3,(H2,15,16,20)
InChIKeyBEONDPZRVGHOIJ-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.51
Rot. Bonds6

About 1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyethyl)thiourea

1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyethyl)thiourea (PubChem CID 3816273) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyethyl)thiourea
PubChem CID3816273
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)Nc1cc(OC)c(OC)cc1C#N
InChIInChI=1S/C13H17N3O3S/c1-17-5-4-15-13(20)16-10-7-12(19-3)11(18-2)6-9(10)8-14/h6-7H,4-5H2,1-3H3,(H2,15,16,20)
InChIKeyBEONDPZRVGHOIJ-UHFFFAOYSA-N
XLogP1.51
TPSA75.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyethyl)thiourea (CID 3816273) is 1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyethyl)thiourea is COCCNC(=S)Nc1cc(OC)c(OC)cc1C#N.
What is the InChIKey of 1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyethyl)thiourea?
The InChIKey is BEONDPZRVGHOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-17-5-4-15-13(20)16-10-7-12(19-3)11(18-2)6-9(10)8-14/h6-7H,4-5H2,1-3H3,(H2,15,16,20).
What are the key properties of 1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyethyl)thiourea?
1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyethyl)thiourea has a molecular weight of 295.36 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 3816273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).