2-[3-(butylamino)propylamino]ethanethiol

C9H22N2S — CID 58687801

IUPAC2-[3-(butylamino)propylamino]ethanethiol
SMILESCCCCNCCCNCCS
InChIInChI=1S/C9H22N2S/c1-2-3-5-10-6-4-7-11-8-9-12/h10-12H,2-9H2,1H3
InChIKeySKDBWKRYXCZJBB-UHFFFAOYSA-N
MW190.36 g/mol
LogP1.29
Rot. Bonds9

About 2-[3-(butylamino)propylamino]ethanethiol

2-[3-(butylamino)propylamino]ethanethiol (PubChem CID 58687801) has the molecular formula C9H22N2S and a molecular weight of 190.36 g/mol. Its IUPAC name is 2-[3-(butylamino)propylamino]ethanethiol.

Molecular Properties

Compound Name2-[3-(butylamino)propylamino]ethanethiol
PubChem CID58687801
Molecular FormulaC9H22N2S
Molecular Weight190.36 g/mol
Exact Mass190.15
IUPAC Name2-[3-(butylamino)propylamino]ethanethiol
SMILESCCCCNCCCNCCS
InChIInChI=1S/C9H22N2S/c1-2-3-5-10-6-4-7-11-8-9-12/h10-12H,2-9H2,1H3
InChIKeySKDBWKRYXCZJBB-UHFFFAOYSA-N
XLogP1.29
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.36
LogP ≤ 51.29
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(butylamino)propylamino]ethanethiol?
The IUPAC name of 2-[3-(butylamino)propylamino]ethanethiol (CID 58687801) is 2-[3-(butylamino)propylamino]ethanethiol.
What is the SMILES notation for 2-[3-(butylamino)propylamino]ethanethiol?
The canonical SMILES for 2-[3-(butylamino)propylamino]ethanethiol is CCCCNCCCNCCS.
What is the InChIKey of 2-[3-(butylamino)propylamino]ethanethiol?
The InChIKey is SKDBWKRYXCZJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2S/c1-2-3-5-10-6-4-7-11-8-9-12/h10-12H,2-9H2,1H3.
What are the key properties of 2-[3-(butylamino)propylamino]ethanethiol?
2-[3-(butylamino)propylamino]ethanethiol has a molecular weight of 190.36 g/mol, XLogP of 1.29, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(butylamino)propylamino]ethanethiol is sourced from PubChem (CID 58687801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).