2-(1-ethoxycycloheptyl)-6-propan-2-yl-1H-pyrimidine-4-thione

C16H26N2OS — CID 106475467

IUPAC2-(1-ethoxycycloheptyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)cc(C(C)C)[nH]2)CCCCCC1
InChIInChI=1S/C16H26N2OS/c1-4-19-16(9-7-5-6-8-10-16)15-17-13(12(2)3)11-14(20)18-15/h11-12H,4-10H2,1-3H3,(H,17,18,20)
InChIKeyQNOUMZSKULDPKT-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.85
Rot. Bonds4

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

2-(1-ethoxycycloheptyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475467) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is 2-(1-ethoxycycloheptyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-ethoxycycloheptyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475467
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC Name2-(1-ethoxycycloheptyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)cc(C(C)C)[nH]2)CCCCCC1
InChIInChI=1S/C16H26N2OS/c1-4-19-16(9-7-5-6-8-10-16)15-17-13(12(2)3)11-14(20)18-15/h11-12H,4-10H2,1-3H3,(H,17,18,20)
InChIKeyQNOUMZSKULDPKT-UHFFFAOYSA-N
XLogP4.85
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methoxy-4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475066
2-(1-methoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475067
2-(2-methyloxan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475084
2-(1-methoxycyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475088
2-[cyclohexyl(ethoxy)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475103
2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475142
2-(1-ethoxy-3-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475144
2-(1-ethoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475213
2-(1-ethoxycyclopentyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475218
2-(1-ethoxycyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475220
2-(1-ethoxy-4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475221
2-(1-methoxy-3-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475261

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxycycloheptyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-ethoxycycloheptyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475467) is 2-(1-ethoxycycloheptyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-ethoxycycloheptyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-ethoxycycloheptyl)-6-propan-2-yl-1H-pyrimidine-4-thione is CCOC1(c2nc(=S)cc(C(C)C)[nH]2)CCCCCC1.
What is the InChIKey of 2-(1-ethoxycycloheptyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is QNOUMZSKULDPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-4-19-16(9-7-5-6-8-10-16)15-17-13(12(2)3)11-14(20)18-15/h11-12H,4-10H2,1-3H3,(H,17,18,20).
What are the key properties of 2-(1-ethoxycycloheptyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
2-(1-ethoxycycloheptyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 294.46 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxycycloheptyl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).