4-[2-(aminomethyl)-4-pyridinyl]butane-1-thiol

C10H16N2S — CID 173306880

IUPAC4-[2-(aminomethyl)-4-pyridinyl]butane-1-thiol
SMILESNCc1cc(CCCCS)ccn1
InChIInChI=1S/C10H16N2S/c11-8-10-7-9(4-5-12-10)3-1-2-6-13/h4-5,7,13H,1-3,6,8,11H2
InChIKeyAJIRAJSJMFLLJP-UHFFFAOYSA-N
MW196.32 g/mol
LogP1.79
Rot. Bonds5

About 4-[2-(aminomethyl)-4-pyridinyl]butane-1-thiol

4-[2-(aminomethyl)-4-pyridinyl]butane-1-thiol (PubChem CID 173306880) has the molecular formula C10H16N2S and a molecular weight of 196.32 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-4-pyridinyl]butane-1-thiol.

Molecular Properties

Compound Name4-[2-(aminomethyl)-4-pyridinyl]butane-1-thiol
PubChem CID173306880
Molecular FormulaC10H16N2S
Molecular Weight196.32 g/mol
Exact Mass196.10
IUPAC Name4-[2-(aminomethyl)-4-pyridinyl]butane-1-thiol
SMILESNCc1cc(CCCCS)ccn1
InChIInChI=1S/C10H16N2S/c11-8-10-7-9(4-5-12-10)3-1-2-6-13/h4-5,7,13H,1-3,6,8,11H2
InChIKeyAJIRAJSJMFLLJP-UHFFFAOYSA-N
XLogP1.79
TPSA38.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[4-(6-sulfanylhexyl)-2-pyridinyl]-4-pyridinyl]hexane-1-thiol
CID 122371372
5-[4-(5-sulfanylpentyl)phenyl]pentane-1-thiol
CID 91071669
(4-octyl-2-pyridinyl)methanol
CID 156538031
(4-chloro-2-pyridinyl)methanamine
CID 22727148
8-(2-ethyl-4-pyridinyl)octan-3-one
CID 170952669
N-[[2-(aminomethyl)-4-pyridinyl]methyl]-N-butylbutan-1-amine
CID 63886675
1-[2-(aminomethyl)-4-pyridinyl]butan-2-amine
CID 170890841
(2-propyl-4-pyridinyl)methanamine;dihydrochloride
CID 122163330
2-propyl-4-[2-(2-propyl-4-pyridinyl)ethyl]pyridine
CID 139918723
ethane;(4-methyl-2-pyridinyl)methanamine
CID 142030002
[4-(propoxymethyl)-2-pyridinyl]methanamine
CID 63887669
[4-(propylsulfanylmethyl)-2-pyridinyl]methanamine
CID 63881301

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-4-pyridinyl]butane-1-thiol?
The IUPAC name of 4-[2-(aminomethyl)-4-pyridinyl]butane-1-thiol (CID 173306880) is 4-[2-(aminomethyl)-4-pyridinyl]butane-1-thiol.
What is the SMILES notation for 4-[2-(aminomethyl)-4-pyridinyl]butane-1-thiol?
The canonical SMILES for 4-[2-(aminomethyl)-4-pyridinyl]butane-1-thiol is NCc1cc(CCCCS)ccn1.
What is the InChIKey of 4-[2-(aminomethyl)-4-pyridinyl]butane-1-thiol?
The InChIKey is AJIRAJSJMFLLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S/c11-8-10-7-9(4-5-12-10)3-1-2-6-13/h4-5,7,13H,1-3,6,8,11H2.
What are the key properties of 4-[2-(aminomethyl)-4-pyridinyl]butane-1-thiol?
4-[2-(aminomethyl)-4-pyridinyl]butane-1-thiol has a molecular weight of 196.32 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-4-pyridinyl]butane-1-thiol is sourced from PubChem (CID 173306880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).