(1R,4R)-1,7,7-trimethyl-N-(2-pyrimidin-2-ylsulfanylethyl)bicyclo[2.2.1]heptan-2-imine

C16H23N3S — CID 155518652

IUPAC(1R,4R)-1,7,7-trimethyl-N-(2-pyrimidin-2-ylsulfanylethyl)bicyclo[2.2.1]heptan-2-imine
SMILESCC1(C)[C@@H]2CC[C@@]1(C)/C(=N/CCSc1ncccn1)C2
InChIInChI=1S/C16H23N3S/c1-15(2)12-5-6-16(15,3)13(11-12)17-9-10-20-14-18-7-4-8-19-14/h4,7-8,12H,5-6,9-11H2,1-3H3/b17-13+/t12-,16+/m1/s1
InChIKeyQSJLCFJDPSXANZ-BQRJLUARSA-N
MW289.45 g/mol
LogP3.86
Rot. Bonds4

About (1R,4R)-1,7,7-trimethyl-N-(2-pyrimidin-2-ylsulfanylethyl)bicyclo[2.2.1]heptan-2-imine

(1R,4R)-1,7,7-trimethyl-N-(2-pyrimidin-2-ylsulfanylethyl)bicyclo[2.2.1]heptan-2-imine (PubChem CID 155518652) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is (1R,4R)-1,7,7-trimethyl-N-(2-pyrimidin-2-ylsulfanylethyl)bicyclo[2.2.1]heptan-2-imine.

Molecular Properties

Compound Name(1R,4R)-1,7,7-trimethyl-N-(2-pyrimidin-2-ylsulfanylethyl)bicyclo[2.2.1]heptan-2-imine
PubChem CID155518652
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name(1R,4R)-1,7,7-trimethyl-N-(2-pyrimidin-2-ylsulfanylethyl)bicyclo[2.2.1]heptan-2-imine
SMILESCC1(C)[C@@H]2CC[C@@]1(C)/C(=N/CCSc1ncccn1)C2
InChIInChI=1S/C16H23N3S/c1-15(2)12-5-6-16(15,3)13(11-12)17-9-10-20-14-18-7-4-8-19-14/h4,7-8,12H,5-6,9-11H2,1-3H3/b17-13+/t12-,16+/m1/s1
InChIKeyQSJLCFJDPSXANZ-BQRJLUARSA-N
XLogP3.86
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1,7,7-trimethyl-N-(2-pyrimidin-2-ylsulfanylethyl)bicyclo[2.2.1]heptan-2-imine?
The IUPAC name of (1R,4R)-1,7,7-trimethyl-N-(2-pyrimidin-2-ylsulfanylethyl)bicyclo[2.2.1]heptan-2-imine (CID 155518652) is (1R,4R)-1,7,7-trimethyl-N-(2-pyrimidin-2-ylsulfanylethyl)bicyclo[2.2.1]heptan-2-imine.
What is the SMILES notation for (1R,4R)-1,7,7-trimethyl-N-(2-pyrimidin-2-ylsulfanylethyl)bicyclo[2.2.1]heptan-2-imine?
The canonical SMILES for (1R,4R)-1,7,7-trimethyl-N-(2-pyrimidin-2-ylsulfanylethyl)bicyclo[2.2.1]heptan-2-imine is CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/CCSc1ncccn1)C2.
What is the InChIKey of (1R,4R)-1,7,7-trimethyl-N-(2-pyrimidin-2-ylsulfanylethyl)bicyclo[2.2.1]heptan-2-imine?
The InChIKey is QSJLCFJDPSXANZ-BQRJLUARSA-N. The full InChI is InChI=1S/C16H23N3S/c1-15(2)12-5-6-16(15,3)13(11-12)17-9-10-20-14-18-7-4-8-19-14/h4,7-8,12H,5-6,9-11H2,1-3H3/b17-13+/t12-,16+/m1/s1.
What are the key properties of (1R,4R)-1,7,7-trimethyl-N-(2-pyrimidin-2-ylsulfanylethyl)bicyclo[2.2.1]heptan-2-imine?
(1R,4R)-1,7,7-trimethyl-N-(2-pyrimidin-2-ylsulfanylethyl)bicyclo[2.2.1]heptan-2-imine has a molecular weight of 289.45 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1,7,7-trimethyl-N-(2-pyrimidin-2-ylsulfanylethyl)bicyclo[2.2.1]heptan-2-imine is sourced from PubChem (CID 155518652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).