2-(azepan-1-yl)pyrimidine-4-carbothioamide

C11H16N4S — CID 107546180

IUPAC2-(azepan-1-yl)pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(N2CCCCCC2)n1
InChIInChI=1S/C11H16N4S/c12-10(16)9-5-6-13-11(14-9)15-7-3-1-2-4-8-15/h5-6H,1-4,7-8H2,(H2,12,16)
InChIKeyYGWRXFXOOHVAAS-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.49
Rot. Bonds2

About 2-(azepan-1-yl)pyrimidine-4-carbothioamide

2-(azepan-1-yl)pyrimidine-4-carbothioamide (PubChem CID 107546180) has the molecular formula C11H16N4S and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-(azepan-1-yl)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(azepan-1-yl)pyrimidine-4-carbothioamide
PubChem CID107546180
Molecular FormulaC11H16N4S
Molecular Weight236.34 g/mol
Exact Mass236.11
IUPAC Name2-(azepan-1-yl)pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(N2CCCCCC2)n1
InChIInChI=1S/C11H16N4S/c12-10(16)9-5-6-13-11(14-9)15-7-3-1-2-4-8-15/h5-6H,1-4,7-8H2,(H2,12,16)
InChIKeyYGWRXFXOOHVAAS-UHFFFAOYSA-N
XLogP1.49
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.49
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-(azepan-1-yl)pyrimidine-4-carbothioamide?
The IUPAC name of 2-(azepan-1-yl)pyrimidine-4-carbothioamide (CID 107546180) is 2-(azepan-1-yl)pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(azepan-1-yl)pyrimidine-4-carbothioamide?
The canonical SMILES for 2-(azepan-1-yl)pyrimidine-4-carbothioamide is NC(=S)c1ccnc(N2CCCCCC2)n1.
What is the InChIKey of 2-(azepan-1-yl)pyrimidine-4-carbothioamide?
The InChIKey is YGWRXFXOOHVAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S/c12-10(16)9-5-6-13-11(14-9)15-7-3-1-2-4-8-15/h5-6H,1-4,7-8H2,(H2,12,16).
What are the key properties of 2-(azepan-1-yl)pyrimidine-4-carbothioamide?
2-(azepan-1-yl)pyrimidine-4-carbothioamide has a molecular weight of 236.34 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)pyrimidine-4-carbothioamide is sourced from PubChem (CID 107546180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).