1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)urea

C15H21N3O2S — CID 128859210

IUPAC1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)urea
SMILESCC1(C)CCc2sc(NC(=O)NCC3=CCCOC3)nc21
InChIInChI=1S/C15H21N3O2S/c1-15(2)6-5-11-12(15)17-14(21-11)18-13(19)16-8-10-4-3-7-20-9-10/h4H,3,5-9H2,1-2H3,(H2,16,17,18,19)
InChIKeyQUAJGFBQOZAXDZ-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.84
Rot. Bonds3

About 1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)urea

1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)urea (PubChem CID 128859210) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)urea.

Molecular Properties

Compound Name1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)urea
PubChem CID128859210
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)urea
SMILESCC1(C)CCc2sc(NC(=O)NCC3=CCCOC3)nc21
InChIInChI=1S/C15H21N3O2S/c1-15(2)6-5-11-12(15)17-14(21-11)18-13(19)16-8-10-4-3-7-20-9-10/h4H,3,5-9H2,1-2H3,(H2,16,17,18,19)
InChIKeyQUAJGFBQOZAXDZ-UHFFFAOYSA-N
XLogP2.84
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)urea?
The IUPAC name of 1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)urea (CID 128859210) is 1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)urea.
What is the SMILES notation for 1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)urea?
The canonical SMILES for 1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)urea is CC1(C)CCc2sc(NC(=O)NCC3=CCCOC3)nc21.
What is the InChIKey of 1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)urea?
The InChIKey is QUAJGFBQOZAXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-15(2)6-5-11-12(15)17-14(21-11)18-13(19)16-8-10-4-3-7-20-9-10/h4H,3,5-9H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)urea?
1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)urea has a molecular weight of 307.42 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)urea is sourced from PubChem (CID 128859210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).