2-cycloheptyl-6-methyl-1H-pyrimidine-4-thione

C12H18N2S — CID 106475608

IUPAC2-cycloheptyl-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(C2CCCCCC2)[nH]1
InChIInChI=1S/C12H18N2S/c1-9-8-11(15)14-12(13-9)10-6-4-2-3-5-7-10/h8,10H,2-7H2,1H3,(H,13,14,15)
InChIKeyIPFYOTMLVIUPPG-UHFFFAOYSA-N
MW222.36 g/mol
LogP3.89
Rot. Bonds1

About 2-cycloheptyl-6-methyl-1H-pyrimidine-4-thione

2-cycloheptyl-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106475608) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 2-cycloheptyl-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-cycloheptyl-6-methyl-1H-pyrimidine-4-thione
PubChem CID106475608
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name2-cycloheptyl-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(C2CCCCCC2)[nH]1
InChIInChI=1S/C12H18N2S/c1-9-8-11(15)14-12(13-9)10-6-4-2-3-5-7-10/h8,10H,2-7H2,1H3,(H,13,14,15)
InChIKeyIPFYOTMLVIUPPG-UHFFFAOYSA-N
XLogP3.89
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-cycloheptyl-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-cycloheptyl-6-methyl-1H-pyrimidine-4-thione (CID 106475608) is 2-cycloheptyl-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-cycloheptyl-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-cycloheptyl-6-methyl-1H-pyrimidine-4-thione is Cc1cc(=S)nc(C2CCCCCC2)[nH]1.
What is the InChIKey of 2-cycloheptyl-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is IPFYOTMLVIUPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-9-8-11(15)14-12(13-9)10-6-4-2-3-5-7-10/h8,10H,2-7H2,1H3,(H,13,14,15).
What are the key properties of 2-cycloheptyl-6-methyl-1H-pyrimidine-4-thione?
2-cycloheptyl-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 222.36 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).