1-(3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-yl)-2-methylpropane-2-thiol

C13H26N2S — CID 126695151

IUPAC1-(3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-yl)-2-methylpropane-2-thiol
SMILESCC(C)(S)CN1CCCN2CCCCCC21
InChIInChI=1S/C13H26N2S/c1-13(2,16)11-15-10-6-9-14-8-5-3-4-7-12(14)15/h12,16H,3-11H2,1-2H3
InChIKeyJVONZCWLLGJXMU-UHFFFAOYSA-N
MW242.43 g/mol
LogP2.60
Rot. Bonds2

About 1-(3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-yl)-2-methylpropane-2-thiol

1-(3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-yl)-2-methylpropane-2-thiol (PubChem CID 126695151) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 1-(3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-yl)-2-methylpropane-2-thiol.

Molecular Properties

Compound Name1-(3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-yl)-2-methylpropane-2-thiol
PubChem CID126695151
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name1-(3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-yl)-2-methylpropane-2-thiol
SMILESCC(C)(S)CN1CCCN2CCCCCC21
InChIInChI=1S/C13H26N2S/c1-13(2,16)11-15-10-6-9-14-8-5-3-4-7-12(14)15/h12,16H,3-11H2,1-2H3
InChIKeyJVONZCWLLGJXMU-UHFFFAOYSA-N
XLogP2.60
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-yl)-2-methylpropane-2-thiol?
The IUPAC name of 1-(3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-yl)-2-methylpropane-2-thiol (CID 126695151) is 1-(3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-yl)-2-methylpropane-2-thiol.
What is the SMILES notation for 1-(3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-yl)-2-methylpropane-2-thiol?
The canonical SMILES for 1-(3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-yl)-2-methylpropane-2-thiol is CC(C)(S)CN1CCCN2CCCCCC21.
What is the InChIKey of 1-(3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-yl)-2-methylpropane-2-thiol?
The InChIKey is JVONZCWLLGJXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-13(2,16)11-15-10-6-9-14-8-5-3-4-7-12(14)15/h12,16H,3-11H2,1-2H3.
What are the key properties of 1-(3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-yl)-2-methylpropane-2-thiol?
1-(3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-yl)-2-methylpropane-2-thiol has a molecular weight of 242.43 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-yl)-2-methylpropane-2-thiol is sourced from PubChem (CID 126695151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).