1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylthiourea

C9H16N2OS — CID 131154714

IUPAC1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylthiourea
SMILESCNC(=S)NCCC1=CCOCC1
InChIInChI=1S/C9H16N2OS/c1-10-9(13)11-5-2-8-3-6-12-7-4-8/h3H,2,4-7H2,1H3,(H2,10,11,13)
InChIKeyRYFCMNVFBKNVBX-UHFFFAOYSA-N
MW200.31 g/mol
LogP0.82
Rot. Bonds3

About 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylthiourea

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylthiourea (PubChem CID 131154714) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylthiourea
PubChem CID131154714
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylthiourea
SMILESCNC(=S)NCCC1=CCOCC1
InChIInChI=1S/C9H16N2OS/c1-10-9(13)11-5-2-8-3-6-12-7-4-8/h3H,2,4-7H2,1H3,(H2,10,11,13)
InChIKeyRYFCMNVFBKNVBX-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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Related Compounds

1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-ethylthiourea
CID 130626503
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylurea
CID 131084323

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylthiourea?
The IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylthiourea (CID 131154714) is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylthiourea.
What is the SMILES notation for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylthiourea?
The canonical SMILES for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylthiourea is CNC(=S)NCCC1=CCOCC1.
What is the InChIKey of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylthiourea?
The InChIKey is RYFCMNVFBKNVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-10-9(13)11-5-2-8-3-6-12-7-4-8/h3H,2,4-7H2,1H3,(H2,10,11,13).
What are the key properties of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylthiourea?
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylthiourea 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-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylthiourea is sourced from PubChem (CID 131154714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).