2-amino-5-[1-(aminomethyl)cyclobutyl]benzenethiol

C11H16N2S — CID 116994277

IUPAC2-amino-5-[1-(aminomethyl)cyclobutyl]benzenethiol
SMILESNCC1(c2ccc(N)c(S)c2)CCC1
InChIInChI=1S/C11H16N2S/c12-7-11(4-1-5-11)8-2-3-9(13)10(14)6-8/h2-3,6,14H,1,4-5,7,12-13H2
InChIKeyNFDRALHEGISAAF-UHFFFAOYSA-N
MW208.33 g/mol
LogP1.94
Rot. Bonds2

About 2-amino-5-[1-(aminomethyl)cyclobutyl]benzenethiol

2-amino-5-[1-(aminomethyl)cyclobutyl]benzenethiol (PubChem CID 116994277) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 2-amino-5-[1-(aminomethyl)cyclobutyl]benzenethiol.

Molecular Properties

Compound Name2-amino-5-[1-(aminomethyl)cyclobutyl]benzenethiol
PubChem CID116994277
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name2-amino-5-[1-(aminomethyl)cyclobutyl]benzenethiol
SMILESNCC1(c2ccc(N)c(S)c2)CCC1
InChIInChI=1S/C11H16N2S/c12-7-11(4-1-5-11)8-2-3-9(13)10(14)6-8/h2-3,6,14H,1,4-5,7,12-13H2
InChIKeyNFDRALHEGISAAF-UHFFFAOYSA-N
XLogP1.94
TPSA52.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[1-(aminomethyl)cyclobutyl]benzenethiol?
The IUPAC name of 2-amino-5-[1-(aminomethyl)cyclobutyl]benzenethiol (CID 116994277) is 2-amino-5-[1-(aminomethyl)cyclobutyl]benzenethiol.
What is the SMILES notation for 2-amino-5-[1-(aminomethyl)cyclobutyl]benzenethiol?
The canonical SMILES for 2-amino-5-[1-(aminomethyl)cyclobutyl]benzenethiol is NCC1(c2ccc(N)c(S)c2)CCC1.
What is the InChIKey of 2-amino-5-[1-(aminomethyl)cyclobutyl]benzenethiol?
The InChIKey is NFDRALHEGISAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c12-7-11(4-1-5-11)8-2-3-9(13)10(14)6-8/h2-3,6,14H,1,4-5,7,12-13H2.
What are the key properties of 2-amino-5-[1-(aminomethyl)cyclobutyl]benzenethiol?
2-amino-5-[1-(aminomethyl)cyclobutyl]benzenethiol has a molecular weight of 208.33 g/mol, XLogP of 1.94, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[1-(aminomethyl)cyclobutyl]benzenethiol is sourced from PubChem (CID 116994277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).