5-cycloheptyl-1H-pyrimidine-2-thione

C11H16N2S — CID 13164001

IUPAC5-cycloheptyl-1H-pyrimidine-2-thione
SMILESS=c1ncc(C2CCCCCC2)c[nH]1
InChIInChI=1S/C11H16N2S/c14-11-12-7-10(8-13-11)9-5-3-1-2-4-6-9/h7-9H,1-6H2,(H,12,13,14)
InChIKeyGOMPYMTXORHHTH-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.58
Rot. Bonds1

About 5-cycloheptyl-1H-pyrimidine-2-thione

5-cycloheptyl-1H-pyrimidine-2-thione (PubChem CID 13164001) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 5-cycloheptyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name5-cycloheptyl-1H-pyrimidine-2-thione
PubChem CID13164001
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name5-cycloheptyl-1H-pyrimidine-2-thione
SMILESS=c1ncc(C2CCCCCC2)c[nH]1
InChIInChI=1S/C11H16N2S/c14-11-12-7-10(8-13-11)9-5-3-1-2-4-6-9/h7-9H,1-6H2,(H,12,13,14)
InChIKeyGOMPYMTXORHHTH-UHFFFAOYSA-N
XLogP3.58
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-cycloheptyl-1H-pyrimidine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-cycloheptyl-1H-pyrimidine-2-thione?
The IUPAC name of 5-cycloheptyl-1H-pyrimidine-2-thione (CID 13164001) is 5-cycloheptyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 5-cycloheptyl-1H-pyrimidine-2-thione?
The canonical SMILES for 5-cycloheptyl-1H-pyrimidine-2-thione is S=c1ncc(C2CCCCCC2)c[nH]1.
What is the InChIKey of 5-cycloheptyl-1H-pyrimidine-2-thione?
The InChIKey is GOMPYMTXORHHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c14-11-12-7-10(8-13-11)9-5-3-1-2-4-6-9/h7-9H,1-6H2,(H,12,13,14).
What are the key properties of 5-cycloheptyl-1H-pyrimidine-2-thione?
5-cycloheptyl-1H-pyrimidine-2-thione has a molecular weight of 208.33 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cycloheptyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 13164001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).