2-(1-ethoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione

C16H26N2OS — CID 106475213

IUPAC2-(1-ethoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C2(OCC)CCCCCC2)[nH]1
InChIInChI=1S/C16H26N2OS/c1-3-9-13-12-14(20)18-15(17-13)16(19-4-2)10-7-5-6-8-11-16/h12H,3-11H2,1-2H3,(H,17,18,20)
InChIKeyAAKTYHPVCLGHHL-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.68
Rot. Bonds5

About 2-(1-ethoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione

2-(1-ethoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475213) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is 2-(1-ethoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-ethoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475213
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC Name2-(1-ethoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C2(OCC)CCCCCC2)[nH]1
InChIInChI=1S/C16H26N2OS/c1-3-9-13-12-14(20)18-15(17-13)16(19-4-2)10-7-5-6-8-11-16/h12H,3-11H2,1-2H3,(H,17,18,20)
InChIKeyAAKTYHPVCLGHHL-UHFFFAOYSA-N
XLogP4.68
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-ethoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione (CID 106475213) is 2-(1-ethoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-ethoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-ethoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(C2(OCC)CCCCCC2)[nH]1.
What is the InChIKey of 2-(1-ethoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is AAKTYHPVCLGHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-3-9-13-12-14(20)18-15(17-13)16(19-4-2)10-7-5-6-8-11-16/h12H,3-11H2,1-2H3,(H,17,18,20).
What are the key properties of 2-(1-ethoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione?
2-(1-ethoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 294.46 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).