1-N-(4-cyclopentylsulfanylphenyl)cyclobutane-1,3-diamine

C15H22N2S — CID 80560491

IUPAC1-N-(4-cyclopentylsulfanylphenyl)cyclobutane-1,3-diamine
SMILESNC1CC(Nc2ccc(SC3CCCC3)cc2)C1
InChIInChI=1S/C15H22N2S/c16-11-9-13(10-11)17-12-5-7-15(8-6-12)18-14-3-1-2-4-14/h5-8,11,13-14,17H,1-4,9-10,16H2
InChIKeyCDJBMVYECGQSHK-UHFFFAOYSA-N
MW262.42 g/mol
LogP3.62
Rot. Bonds4

About 1-N-(4-cyclopentylsulfanylphenyl)cyclobutane-1,3-diamine

1-N-(4-cyclopentylsulfanylphenyl)cyclobutane-1,3-diamine (PubChem CID 80560491) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 1-N-(4-cyclopentylsulfanylphenyl)cyclobutane-1,3-diamine.

Molecular Properties

Compound Name1-N-(4-cyclopentylsulfanylphenyl)cyclobutane-1,3-diamine
PubChem CID80560491
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name1-N-(4-cyclopentylsulfanylphenyl)cyclobutane-1,3-diamine
SMILESNC1CC(Nc2ccc(SC3CCCC3)cc2)C1
InChIInChI=1S/C15H22N2S/c16-11-9-13(10-11)17-12-5-7-15(8-6-12)18-14-3-1-2-4-14/h5-8,11,13-14,17H,1-4,9-10,16H2
InChIKeyCDJBMVYECGQSHK-UHFFFAOYSA-N
XLogP3.62
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-(4-cyclopentylsulfanylphenyl)cyclobutane-1,3-diamine?
The IUPAC name of 1-N-(4-cyclopentylsulfanylphenyl)cyclobutane-1,3-diamine (CID 80560491) is 1-N-(4-cyclopentylsulfanylphenyl)cyclobutane-1,3-diamine.
What is the SMILES notation for 1-N-(4-cyclopentylsulfanylphenyl)cyclobutane-1,3-diamine?
The canonical SMILES for 1-N-(4-cyclopentylsulfanylphenyl)cyclobutane-1,3-diamine is NC1CC(Nc2ccc(SC3CCCC3)cc2)C1.
What is the InChIKey of 1-N-(4-cyclopentylsulfanylphenyl)cyclobutane-1,3-diamine?
The InChIKey is CDJBMVYECGQSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c16-11-9-13(10-11)17-12-5-7-15(8-6-12)18-14-3-1-2-4-14/h5-8,11,13-14,17H,1-4,9-10,16H2.
What are the key properties of 1-N-(4-cyclopentylsulfanylphenyl)cyclobutane-1,3-diamine?
1-N-(4-cyclopentylsulfanylphenyl)cyclobutane-1,3-diamine has a molecular weight of 262.42 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-cyclopentylsulfanylphenyl)cyclobutane-1,3-diamine is sourced from PubChem (CID 80560491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).