1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-ethylthiourea

C9H16N2OS — CID 130626503

IUPAC1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-ethylthiourea
SMILESCCNC(=S)NCC1=CCCOC1
InChIInChI=1S/C9H16N2OS/c1-2-10-9(13)11-6-8-4-3-5-12-7-8/h4H,2-3,5-7H2,1H3,(H2,10,11,13)
InChIKeyAQDADIVDDWSBJW-UHFFFAOYSA-N
MW200.31 g/mol
LogP0.82
Rot. Bonds3

About 1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-ethylthiourea

1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-ethylthiourea (PubChem CID 130626503) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-ethylthiourea.

Molecular Properties

Compound Name1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-ethylthiourea
PubChem CID130626503
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-ethylthiourea
SMILESCCNC(=S)NCC1=CCCOC1
InChIInChI=1S/C9H16N2OS/c1-2-10-9(13)11-6-8-4-3-5-12-7-8/h4H,2-3,5-7H2,1H3,(H2,10,11,13)
InChIKeyAQDADIVDDWSBJW-UHFFFAOYSA-N
XLogP0.82
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-ethylthiourea?
The IUPAC name of 1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-ethylthiourea (CID 130626503) is 1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-ethylthiourea.
What is the SMILES notation for 1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-ethylthiourea?
The canonical SMILES for 1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-ethylthiourea is CCNC(=S)NCC1=CCCOC1.
What is the InChIKey of 1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-ethylthiourea?
The InChIKey is AQDADIVDDWSBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-2-10-9(13)11-6-8-4-3-5-12-7-8/h4H,2-3,5-7H2,1H3,(H2,10,11,13).
What are the key properties of 1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-ethylthiourea?
1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-ethylthiourea has a molecular weight of 200.31 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-ethylthiourea is sourced from PubChem (CID 130626503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).