1-(2-aminophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-yl)thiourea

C15H21N3O2S — CID 20819845

IUPAC1-(2-aminophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-yl)thiourea
SMILESNc1ccccc1NC(=S)NC1CCC2(CC1)OCCO2
InChIInChI=1S/C15H21N3O2S/c16-12-3-1-2-4-13(12)18-14(21)17-11-5-7-15(8-6-11)19-9-10-20-15/h1-4,11H,5-10,16H2,(H2,17,18,21)
InChIKeyOQMYVWPZAFHSKN-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.24
Rot. Bonds2

About 1-(2-aminophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-yl)thiourea

1-(2-aminophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-yl)thiourea (PubChem CID 20819845) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-(2-aminophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-yl)thiourea.

Molecular Properties

Compound Name1-(2-aminophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-yl)thiourea
PubChem CID20819845
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name1-(2-aminophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-yl)thiourea
SMILESNc1ccccc1NC(=S)NC1CCC2(CC1)OCCO2
InChIInChI=1S/C15H21N3O2S/c16-12-3-1-2-4-13(12)18-14(21)17-11-5-7-15(8-6-11)19-9-10-20-15/h1-4,11H,5-10,16H2,(H2,17,18,21)
InChIKeyOQMYVWPZAFHSKN-UHFFFAOYSA-N
XLogP2.24
TPSA68.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-aminophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-yl)thiourea?
The IUPAC name of 1-(2-aminophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-yl)thiourea (CID 20819845) is 1-(2-aminophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-yl)thiourea.
What is the SMILES notation for 1-(2-aminophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-yl)thiourea?
The canonical SMILES for 1-(2-aminophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-yl)thiourea is Nc1ccccc1NC(=S)NC1CCC2(CC1)OCCO2.
What is the InChIKey of 1-(2-aminophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-yl)thiourea?
The InChIKey is OQMYVWPZAFHSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c16-12-3-1-2-4-13(12)18-14(21)17-11-5-7-15(8-6-11)19-9-10-20-15/h1-4,11H,5-10,16H2,(H2,17,18,21).
What are the key properties of 1-(2-aminophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-yl)thiourea?
1-(2-aminophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-yl)thiourea has a molecular weight of 307.42 g/mol, XLogP of 2.24, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)-3-(1,4-dioxaspiro[4.5]decan-8-yl)thiourea is sourced from PubChem (CID 20819845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).