2-cycloheptyloxypyrimidine-4-carbothioamide

C12H17N3OS — CID 107548590

IUPAC2-cycloheptyloxypyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(OC2CCCCCC2)n1
InChIInChI=1S/C12H17N3OS/c13-11(17)10-7-8-14-12(15-10)16-9-5-3-1-2-4-6-9/h7-9H,1-6H2,(H2,13,17)
InChIKeyWCWHTOPKQVTUTG-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.21
Rot. Bonds3

About 2-cycloheptyloxypyrimidine-4-carbothioamide

2-cycloheptyloxypyrimidine-4-carbothioamide (PubChem CID 107548590) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-cycloheptyloxypyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-cycloheptyloxypyrimidine-4-carbothioamide
PubChem CID107548590
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name2-cycloheptyloxypyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(OC2CCCCCC2)n1
InChIInChI=1S/C12H17N3OS/c13-11(17)10-7-8-14-12(15-10)16-9-5-3-1-2-4-6-9/h7-9H,1-6H2,(H2,13,17)
InChIKeyWCWHTOPKQVTUTG-UHFFFAOYSA-N
XLogP2.21
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cycloheptyloxypyrimidine-4-carbothioamide?
The IUPAC name of 2-cycloheptyloxypyrimidine-4-carbothioamide (CID 107548590) is 2-cycloheptyloxypyrimidine-4-carbothioamide.
What is the SMILES notation for 2-cycloheptyloxypyrimidine-4-carbothioamide?
The canonical SMILES for 2-cycloheptyloxypyrimidine-4-carbothioamide is NC(=S)c1ccnc(OC2CCCCCC2)n1.
What is the InChIKey of 2-cycloheptyloxypyrimidine-4-carbothioamide?
The InChIKey is WCWHTOPKQVTUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c13-11(17)10-7-8-14-12(15-10)16-9-5-3-1-2-4-6-9/h7-9H,1-6H2,(H2,13,17).
What are the key properties of 2-cycloheptyloxypyrimidine-4-carbothioamide?
2-cycloheptyloxypyrimidine-4-carbothioamide has a molecular weight of 251.35 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyloxypyrimidine-4-carbothioamide is sourced from PubChem (CID 107548590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).